CID 6444177

(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

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

0
References

1
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

patents stripe