CID 171120723
Norquandrangularic acid d
Structural Information
- Molecular Formula
- C29H44O6
- SMILES
- C[C@H](CCC=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)OC(=O)C)C)C
- InChI
- InChI=1S/C29H44O6/c1-17(7-6-14-30)19-8-10-26(4)23-20(35-18(2)31)15-21-27(5,24(33)34)22(32)9-11-28(21)16-29(23,28)13-12-25(19,26)3/h14,17,19-23,32H,6-13,15-16H2,1-5H3,(H,33,34)/t17-,19-,20+,21+,22+,23+,25-,26+,27+,28-,29+/m1/s1
- InChIKey
- OGWHAYQMALTEDL-RSSCTEPDSA-N
- Compound name
- (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-7,12,16-trimethyl-15-[(2R)-5-oxopentan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 489.32106 | 215.3 |
[M+Na]+ | 511.30300 | 219.6 |
[M-H]- | 487.30650 | 217.9 |
[M+NH4]+ | 506.34760 | 230.4 |
[M+K]+ | 527.27694 | 217.4 |
[M+H-H2O]+ | 471.31104 | 213.4 |
[M+HCOO]- | 533.31198 | 214.4 |
[M+CH3COO]- | 547.32763 | 239.3 |
[M+Na-2H]- | 509.28845 | 212.9 |
[M]+ | 488.31323 | 217.7 |
[M]- | 488.31433 | 217.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.