CID 489508
Chembl104040
Structural Information
- Molecular Formula
- C35H56O6
- SMILES
- C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CCCC(=O)O)C)C)(C)C)C(=O)O
- InChI
- InChI=1S/C35H56O6/c1-30(2)17-19-35(29(39)40)20-18-33(6)22(23(35)21-30)11-12-25-32(5)15-14-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)13-16-34(25,33)7/h22-26H,8-21H2,1-7H3,(H,36,37)(H,39,40)/t22-,23+,24+,25-,26+,32+,33-,34-,35+/m1/s1
- InChIKey
- JHJJTSWMNRBFGS-KYQVNTFESA-N
- Compound name
- (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-(4-carboxybutanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 573.41498 | 236.2 |
[M+Na]+ | 595.39692 | 237.4 |
[M-H]- | 571.40042 | 234.7 |
[M+NH4]+ | 590.44152 | 253.0 |
[M+K]+ | 611.37086 | 233.8 |
[M+H-H2O]+ | 555.40496 | 228.2 |
[M+HCOO]- | 617.40590 | 228.9 |
[M+CH3COO]- | 631.42155 | 255.8 |
[M+Na-2H]- | 593.38237 | 233.0 |
[M]+ | 572.40715 | 230.6 |
[M]- | 572.40825 | 230.6 |
Literature stripe
Patent stripe
No patent data available for this compound.