CID 489508

Chembl104040

Structural Information

Molecular Formula
C35H56O6
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)CCCC(=O)O)C)C)(C)C)C(=O)O
InChI
InChI=1S/C35H56O6/c1-30(2)17-19-35(29(39)40)20-18-33(6)22(23(35)21-30)11-12-25-32(5)15-14-26(41-28(38)10-8-9-27(36)37)31(3,4)24(32)13-16-34(25,33)7/h22-26H,8-21H2,1-7H3,(H,36,37)(H,39,40)/t22-,23+,24+,25-,26+,32+,33-,34-,35+/m1/s1
InChIKey
JHJJTSWMNRBFGS-KYQVNTFESA-N
Compound name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-(4-carboxybutanoyloxy)-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

572.4077 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.41498 236.2
[M+Na]+ 595.39692 237.4
[M-H]- 571.40042 234.7
[M+NH4]+ 590.44152 253.0
[M+K]+ 611.37086 233.8
[M+H-H2O]+ 555.40496 228.2
[M+HCOO]- 617.40590 228.9
[M+CH3COO]- 631.42155 255.8
[M+Na-2H]- 593.38237 233.0
[M]+ 572.40715 230.6
[M]- 572.40825 230.6
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.