CID 70699313
18:3 stigmasteryl ester
Structural Information
- Molecular Formula
- C47H76O2
- SMILES
- CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)/C=C/[C@@H](CC)C(C)C)C)C
- InChI
- InChI=1S/C47H76O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h10-11,13-14,16-17,25-27,36-38,40-44H,8-9,12,15,18-24,28-35H2,1-7H3/b11-10-,14-13-,17-16-,26-25+/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
- InChIKey
- COKMSCOSTZJMFC-GFURRIRJSA-N
- Compound name
- [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 673.59181 | 285.1 |
[M+Na]+ | 695.57375 | 278.4 |
[M-H]- | 671.57725 | 283.1 |
[M+NH4]+ | 690.61835 | 292.4 |
[M+K]+ | 711.54769 | 267.7 |
[M+H-H2O]+ | 655.58179 | 276.0 |
[M+HCOO]- | 717.58273 | 282.6 |
[M+CH3COO]- | 731.59838 | 281.2 |
[M+Na-2H]- | 693.55920 | 267.7 |
[M]+ | 672.58398 | 282.0 |
[M]- | 672.58508 | 282.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.