CID 636403

Carbenoxolone

Structural Information

Molecular Formula
C34H50O7
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O
InChI
InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
InChIKey
OBZHEBDUNPOCJG-WBXJDKIVSA-N
Compound name
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1143
References

12043
Patents

570.35565 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.362926 230.4
[M+Na]+ 593.344868 233.7
[M-H]- 569.348374 229.9
[M+NH4]+ 588.389473 247.5
[M+K]+ 609.318808 230.8
[M+H-H2O]+ 553.352910 223.0
[M+HCOO]- 615.353851 225.2
[M+CH3COO]- 629.369501 255.8
[M+Na-2H]- 591.330316 229.2
[M]+ 570.35510142 227.4
[M]- 570.35619858 227.4
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

patents stripe