CID 6446269

56092-18-3

Structural Information

Molecular Formula
C63H98N5O30P
SMILES
CC(=CCC/C(=C/CC(=C)CCC(C)(C)/C=C/CC/C(=C/COC(COP(=O)(O)OC1C(C(C(C(O1)C(=O)N)(C)O)OC(=O)N)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)NC5=C(CCC5=O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)C(=O)O)/C)/C)C
InChI
InChI=1S/C63H98N5O30P/c1-29(2)14-13-16-30(3)17-18-32(5)21-24-62(8,9)23-12-11-15-31(4)22-25-88-39(56(82)83)28-89-99(86,87)98-60-51(52(97-61(65)84)63(10,85)53(96-60)54(64)80)95-58-42(67-34(7)72)43(75)48(37(26-69)91-58)92-57-41(66-33(6)71)44(76)49(38(27-70)90-57)93-59-47(79)45(77)46(78)50(94-59)55(81)68-40-35(73)19-20-36(40)74/h12,14,17,22-23,37-39,41-53,57-60,69-70,73,75-79,85H,5,11,13,15-16,18-21,24-28H2,1-4,6-10H3,(H2,64,80)(H2,65,84)(H,66,71)(H,67,72)(H,68,81)(H,82,83)(H,86,87)/b23-12+,30-17+,31-22+
InChIKey
XYJIXNBDVDMTFA-NDHHYTBWSA-N
Compound name
3-[[3-[3-acetamido-5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[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-[(2E,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

214
Patents

1435.6034 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1436.6107 373.4
[M+Na]+ 1458.5926 366.3
[M-H]- 1434.5961 383.7
[M+NH4]+ 1453.6372 373.5
[M+K]+ 1474.5666 367.4
[M+H-H2O]+ 1418.6007 361.4
[M+HCOO]- 1480.6016 371.8
[M+CH3COO]- 1494.6173 372.1
[M+Na-2H]- 1456.5781 412.5
[M]+ 1435.6029 369.7
[M]- 1435.6039 369.7
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