CID 469166

Nsc692257

Structural Information

Molecular Formula
C37H52O5
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC[C@@]4(C3=CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)C6=CC=C(C=C6)O
InChI
InChI=1S/C37H52O5/c1-32(2)20-21-37(31(40)41)19-14-27-35(6)16-12-25-33(3,4)29(42-30(39)23-8-10-24(38)11-9-23)15-18-34(25,5)26(35)13-17-36(27,7)28(37)22-32/h8-11,14,25-26,28-29,38H,12-13,15-22H2,1-7H3,(H,40,41)/t25?,26?,28?,29-,34-,35+,36+,37+/m0/s1
InChIKey
LWRHKINOBJNENZ-GFSNRKGISA-N
Compound name
(4aS,6bR,10S,12aR,14aS)-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.3815 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.38878 239.6
[M+Na]+ 599.37072 243.2
[M-H]- 575.37422 242.5
[M+NH4]+ 594.41532 256.1
[M+K]+ 615.34466 238.4
[M+H-H2O]+ 559.37876 226.8
[M+HCOO]- 621.37970 235.2
[M+CH3COO]- 635.39535 242.0
[M+Na-2H]- 597.35617 237.2
[M]+ 576.38095 233.4
[M]- 576.38205 233.4
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.