CID 489510

Chembl106042

Structural Information

Molecular Formula
C37H60O6
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)CC(C)(C)CC(=O)O)C)C)(C)C)C(=O)O
InChI
InChI=1S/C37H60O6/c1-31(2)16-18-37(30(41)42)19-17-35(8)23(24(37)20-31)10-11-26-34(7)14-13-27(33(5,6)25(34)12-15-36(26,35)9)43-29(40)22-32(3,4)21-28(38)39/h23-27H,10-22H2,1-9H3,(H,38,39)(H,41,42)/t23-,24+,25+,26-,27+,34+,35-,36-,37+/m1/s1
InChIKey
WJGLDKHFNURFAW-RKYJYMAMSA-N
Compound name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-(4-carboxy-3,3-dimethylbutanoyl)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

600.43896 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.44624 241.4
[M+Na]+ 623.42818 242.0
[M-H]- 599.43168 239.5
[M+NH4]+ 618.47278 257.2
[M+K]+ 639.40212 239.3
[M+H-H2O]+ 583.43622 234.6
[M+HCOO]- 645.43716 232.1
[M+CH3COO]- 659.45281 261.5
[M+Na-2H]- 621.41363 239.7
[M]+ 600.43841 236.4
[M]- 600.43951 236.4
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.