CID 10103015

Schembl691869

Structural Information

Molecular Formula
C63H98N5O29P
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@]([C@H](O[C@@H]3OP(=O)(O)OC[C@H](C(=O)O)OC/C=C(/C)\CC/C=C/C(C)(C)CCC(=C)C/C=C(\C)/CCC=C(C)C)C(=O)N)(C)O)OC(=O)N)CO)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)NC5=C(CCC5=O)O)O)O)O
InChI
InChI=1S/C63H98N5O29P/c1-29(2)15-14-17-30(3)18-19-32(5)22-25-62(9,10)24-13-12-16-31(4)23-26-87-39(56(81)82)28-88-98(85,86)97-60-51(52(96-61(65)83)63(11,84)53(95-60)54(64)79)94-58-42(67-35(8)71)44(75)49(38(27-69)90-58)92-57-41(66-34(7)70)43(74)48(33(6)89-57)91-59-47(78)45(76)46(77)50(93-59)55(80)68-40-36(72)20-21-37(40)73/h13,15,18,23-24,33,38-39,41-53,57-60,69,72,74-78,84H,5,12,14,16-17,19-22,25-28H2,1-4,6-11H3,(H2,64,79)(H2,65,83)(H,66,70)(H,67,71)(H,68,80)(H,81,82)(H,85,86)/b24-13+,30-18+,31-23-/t33-,38-,39-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50+,51-,52-,53-,57+,58+,59-,60-,63+/m1/s1
InChIKey
DEPVRFHILVDIDE-OSCZBAMXSA-N
Compound name
(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

1419.6085 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1420.6158 372.8
[M+Na]+ 1442.5977 365.9
[M-H]- 1418.6012 383.0
[M+NH4]+ 1437.6423 373.0
[M+K]+ 1458.5717 366.7
[M+H-H2O]+ 1402.6058 360.8
[M+HCOO]- 1464.6067 371.4
[M+CH3COO]- 1478.6224 371.8
[M+Na-2H]- 1440.5832 412.1
[M]+ 1419.6080 371.4
[M]- 1419.6090 371.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe