CID 53356687

Acglc c18:1

Structural Information

Molecular Formula
C51H88O7
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)O)O)O
InChI
InChI=1S/C51H88O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-45(52)56-35-44-46(53)47(54)48(55)49(58-44)57-39-30-32-50(5)38(34-39)26-27-40-42-29-28-41(37(4)24-22-23-36(2)3)51(42,6)33-31-43(40)50/h14-15,26,36-37,39-44,46-49,53-55H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
InChIKey
DDMRUBMQFNAWDK-DYLYUVJGSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

812.653 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.66028 307.8
[M+Na]+ 835.64222 297.8
[M-H]- 811.64572 304.7
[M+NH4]+ 830.68682 305.8
[M+K]+ 851.61616 292.6
[M+H-H2O]+ 795.65026 299.4
[M+HCOO]- 857.65120 296.3
[M+CH3COO]- 871.66685 301.7
[M+Na-2H]- 833.62767 289.6
[M]+ 812.65245 306.7
[M]- 812.65355 306.7
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