CID 20055417

Ns00011551

Structural Information

Molecular Formula
C62H96N5O28P
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OP(=O)(O)OCC(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)O)OC(=O)N)NC(=O)C)O)OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C(=O)NC5=C(CCC5=O)O)O)O)O)O)NC(=O)C
InChI
InChI=1S/C62H96N5O28P/c1-28(2)15-14-17-29(3)18-19-31(5)22-25-62(10,11)24-13-12-16-30(4)23-26-85-38(56(80)81)27-86-96(83,84)95-60-53(50(94-61(64)82)47(77)51(91-60)54(63)78)93-58-41(66-35(9)69)42(72)48(32(6)88-58)89-57-40(65-34(8)68)43(73)49(33(7)87-57)90-59-46(76)44(74)45(75)52(92-59)55(79)67-39-36(70)20-21-37(39)71/h13,15,18,23-24,32-33,38,40-53,57-60,70,72-77H,5,12,14,16-17,19-22,25-27H2,1-4,6-11H3,(H2,63,78)(H2,64,82)(H,65,68)(H,66,69)(H,67,79)(H,80,81)(H,83,84)/b24-13+,29-18+,30-23-
InChIKey
RACOXYJYNHAPPJ-DEPIUKECSA-N
Compound name
3-[[3-[3-acetamido-5-[3-acetamido-4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenten-1-yl)carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-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

0
Patents

1389.5979 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1390.6052 373.9
[M+Na]+ 1412.5871 366.9
[M-H]- 1388.5906 383.7
[M+NH4]+ 1407.6317 374.2
[M+K]+ 1428.5611 368.6
[M+H-H2O]+ 1372.5952 361.9
[M+HCOO]- 1434.5961 372.6
[M+CH3COO]- 1448.6118 372.9
[M+Na-2H]- 1410.5726 412.8
[M]+ 1389.5974 374.9
[M]- 1389.5984 374.9
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

No patent data available for this compound.