CID 494682

10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid

Structural Information

Molecular Formula
C36H52O5S
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OS(=O)(=O)C6=CC=CC=C6)C)C)C2C1C)C)C(=O)O
InChI
InChI=1S/C36H52O5S/c1-23-15-20-36(31(37)38)22-21-34(6)26(30(36)24(23)2)13-14-28-33(5)18-17-29(32(3,4)27(33)16-19-35(28,34)7)41-42(39,40)25-11-9-8-10-12-25/h8-13,23-24,27-30H,14-22H2,1-7H3,(H,37,38)
InChIKey
BFYDIIAMUQPHHA-UHFFFAOYSA-N
Compound name
10-(benzenesulfonyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.3535 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.36078 235.6
[M+Na]+ 619.34272 237.9
[M-H]- 595.34622 238.1
[M+NH4]+ 614.38732 250.3
[M+K]+ 635.31666 234.0
[M+H-H2O]+ 579.35076 224.6
[M+HCOO]- 641.35170 228.3
[M+CH3COO]- 655.36735 237.9
[M+Na-2H]- 617.32817 237.9
[M]+ 596.35295 232.9
[M]- 596.35405 232.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.