CID 5279738
Schembl23054456
Structural Information
- Molecular Formula
- C29H40O4
- SMILES
- CC1=C(C(=O)C=C2C1=CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O
- InChI
- InChI=1S/C29H40O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7,15,21-22,31H,8-14,16H2,1-6H3,(H,32,33)/t21?,22-,25-,26-,27+,28-,29+/m1/s1
- InChIKey
- DOAHZOHOUSQQFJ-BNRLVEOXSA-N
- Compound name
- (2R,4aS,6aR,6aR,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,6b,7,13,14,14b-decahydropicene-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 453.29994 | 209.1 |
[M+Na]+ | 475.28188 | 216.0 |
[M-H]- | 451.28538 | 211.1 |
[M+NH4]+ | 470.32648 | 230.0 |
[M+K]+ | 491.25582 | 210.0 |
[M+H-H2O]+ | 435.28992 | 199.8 |
[M+HCOO]- | 497.29086 | 209.9 |
[M+CH3COO]- | 511.30651 | 215.0 |
[M+Na-2H]- | 473.26733 | 210.1 |
[M]+ | 452.29211 | 204.3 |
[M]- | 452.29321 | 204.3 |
Literature stripe
No literature data available for this compound.