CID 489509

Chembl105237

Structural Information

Molecular Formula
C36H58O6
SMILES
CC(CC(=O)O)CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@@H]5CC(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=O)O)(C)C)C
InChI
InChI=1S/C36H58O6/c1-22(19-28(37)38)20-29(39)42-27-12-13-33(6)25(32(27,4)5)11-14-35(8)26(33)10-9-23-24-21-31(2,3)15-17-36(24,30(40)41)18-16-34(23,35)7/h22-27H,9-21H2,1-8H3,(H,37,38)(H,40,41)/t22?,23-,24+,25+,26-,27+,33+,34-,35-,36+/m1/s1
InChIKey
DYVYUYVXMSVHFG-KTGYSURUSA-N
Compound name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-(4-carboxy-3-methylbutanoyl)oxy-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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.42334 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.43062 238.4
[M+Na]+ 609.41256 238.9
[M-H]- 585.41606 236.6
[M+NH4]+ 604.45716 254.6
[M+K]+ 625.38650 236.0
[M+H-H2O]+ 569.42060 231.1
[M+HCOO]- 631.42154 229.9
[M+CH3COO]- 645.43719 259.3
[M+Na-2H]- 607.39801 234.0
[M]+ 586.42279 232.7
[M]- 586.42389 232.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.