CID 6444177

142383-53-7

Structural Information

Molecular Formula
C33H54O8
SMILES
C[C@@H]1/C=C(\C=C(/C(=O)O[C@@H](C/C=C\C=C/CC(C2[C@H]([C@H]1O)O2)O)C(C)CC[C@@H]([C@@H](C)[C@H]([C@H](C)[C@H](C)OC)O)O)\C)/C
InChI
InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)13-11-9-10-12-14-28(40-33(38)22(4)18-19)20(2)15-16-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3/b11-9-,12-10-,19-17-,22-18-/t20?,21-,23-,24-,25+,26+,27?,28+,29+,30+,31?,32+/m1/s1
InChIKey
VOLRALTUADVHPT-QOKPVGNQSA-N
Compound name
(1S,2S,3R,4Z,6Z,10S,12Z,14Z)-10-[(5S,6R,7R,8S,9S)-5,7-dihydroxy-9-methoxy-6,8-dimethyldecan-2-yl]-2,17-dihydroxy-3,5,7-trimethyl-9,19-dioxabicyclo[16.1.0]nonadeca-4,6,12,14-tetraen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

0
Patents

578.3819 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.38918 226.1
[M+Na]+ 601.37112 227.1
[M-H]- 577.37462 226.3
[M+NH4]+ 596.41572 219.4
[M+K]+ 617.34506 227.9
[M+H-H2O]+ 561.37916 225.6
[M+HCOO]- 623.38010 227.5
[M+CH3COO]- 637.39575 250.4
[M+Na-2H]- 599.35657 214.9
[M]+ 578.38135 229.4
[M]- 578.38245 229.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.