CID 86278249

Cicloxolone

Structural Information

Molecular Formula
C38H56O7
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)C6CCCCC6C(=O)O)C)(C)C(=O)O
InChI
InChI=1S/C38H56O7/c1-33(2)27-12-15-38(7)29(36(27,5)14-13-28(33)45-31(42)23-11-9-8-10-22(23)30(40)41)26(39)20-24-25-21-35(4,32(43)44)17-16-34(25,3)18-19-37(24,38)6/h20,22-23,25,27-29H,8-19,21H2,1-7H3,(H,40,41)(H,43,44)/t22?,23?,25-,27-,28-,29+,34+,35-,36-,37+,38+/m0/s1
InChIKey
IPIHZIYZLLMCRF-ZTDUETTNSA-N
Compound name
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(2-carboxycyclohexanecarbonyl)oxy-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
2
Annotation Hits

8
References

0
Patents

624.4026 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.409876 244.4
[M+Na]+ 647.391818 245.2
[M-H]- 623.395324 245.2
[M+NH4]+ 642.436423 258.4
[M+K]+ 663.365758 242.4
[M+H-H2O]+ 607.399860 234.1
[M+HCOO]- 669.400801 234.7
[M+CH3COO]- 683.416451 265.7
[M+Na-2H]- 645.377266 239.5
[M]+ 624.40205142 236.2
[M]- 624.40314858 236.2
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.