CID 6442094
104870-37-3
Structural Information
- Molecular Formula
- C28H44O4
- SMILES
- C[C@H](/C=C/[C@H](CO)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
- InChI
- InChI=1S/C28H44O4/c1-18(8-11-22(17-29)27(3,4)32)24-12-13-25-20(7-6-14-28(24,25)5)9-10-21-15-23(30)16-26(31)19(21)2/h8-11,18,22-26,29-32H,2,6-7,12-17H2,1,3-5H3/b11-8+,20-9+,21-10-/t18-,22-,23-,24-,25+,26+,28-/m1/s1
- InChIKey
- UHMSHZFVGABXAS-KIAAZJKISA-N
- Compound name
- (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 445.33125 | 214.9 |
[M+Na]+ | 467.31319 | 214.2 |
[M-H]- | 443.31669 | 213.9 |
[M+NH4]+ | 462.35779 | 226.1 |
[M+K]+ | 483.28713 | 207.0 |
[M+H-H2O]+ | 427.32123 | 210.8 |
[M+HCOO]- | 489.32217 | 216.4 |
[M+CH3COO]- | 503.33782 | 226.0 |
[M+Na-2H]- | 465.29864 | 205.5 |
[M]+ | 444.32342 | 204.5 |
[M]- | 444.32452 | 204.5 |