CID 482532

Chembl4168273

Structural Information

Molecular Formula
C36H56O6
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)CCCCC(=O)O
InChI
InChI=1S/C36H56O6/c1-31(2)18-20-36(30(40)41)21-19-34(6)23(24(36)22-31)12-13-26-33(5)16-15-27(42-29(39)11-9-8-10-28(37)38)32(3,4)25(33)14-17-35(26,34)7/h12,24-27H,8-11,13-22H2,1-7H3,(H,37,38)(H,40,41)/t24-,25-,26+,27-,33-,34+,35+,36-/m0/s1
InChIKey
IBSSLQDTMQPQMR-CPGWBBTNSA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(5-carboxypentanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

584.4077 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.41498 239.0
[M+Na]+ 607.39692 240.6
[M-H]- 583.40042 237.8
[M+NH4]+ 602.44152 255.4
[M+K]+ 623.37086 236.9
[M+H-H2O]+ 567.40496 230.6
[M+HCOO]- 629.40590 232.9
[M+CH3COO]- 643.42155 258.0
[M+Na-2H]- 605.38237 236.3
[M]+ 584.40715 235.1
[M]- 584.40825 235.1
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.