CID 483524

Chembl266607

Structural Information

Molecular Formula
C37H58O6
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)(C)CC(=O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C37H58O6/c1-22-12-17-37(31(41)42)19-18-35(8)24(30(37)23(22)2)10-11-26-34(7)15-14-27(33(5,6)25(34)13-16-36(26,35)9)43-29(40)21-32(3,4)20-28(38)39/h10,22-23,25-27,30H,11-21H2,1-9H3,(H,38,39)(H,41,42)/t22-,23+,25+,26-,27+,30+,34+,35-,36-,37+/m1/s1
InChIKey
KVCMCAKBAUHBEG-NFSMWPDXSA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-carboxy-3,3-dimethylbutanoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

598.42334 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.43062 241.8
[M+Na]+ 621.41256 242.6
[M-H]- 597.41606 240.3
[M+NH4]+ 616.45716 256.0
[M+K]+ 637.38650 239.6
[M+H-H2O]+ 581.42060 234.8
[M+HCOO]- 643.42154 233.6
[M+CH3COO]- 657.43719 263.1
[M+Na-2H]- 619.39801 239.0
[M]+ 598.42279 237.5
[M]- 598.42389 237.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.