CID 11820987

Benzenesulfonic acid, 4-methyl-, (8x,9x)-cholestane-3,7-diylidenehydrazide

Structural Information

Molecular Formula
C41H60N4O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C/2\CC[C@@]3(C4CC[C@]5([C@H](C4/C(=N\NS(=O)(=O)C6=CC=C(C=C6)C)/CC3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C41H60N4O4S2/c1-27(2)9-8-10-30(5)35-19-20-36-39-37(22-24-41(35,36)7)40(6)23-21-32(42-44-50(46,47)33-15-11-28(3)12-16-33)25-31(40)26-38(39)43-45-51(48,49)34-17-13-29(4)14-18-34/h11-18,27,30-31,35-37,39,44-45H,8-10,19-26H2,1-7H3/b42-32+,43-38-/t30-,31?,35-,36+,37?,39?,40+,41-/m1/s1
InChIKey
KTDVJOFXSUPAFV-PNSNMOOCSA-N
Compound name
N-[(E)-[(7Z,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-[(4-methylphenyl)sulfonylhydrazinylidene]-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.4056 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.41288 258.9
[M+Na]+ 759.39482 255.2
[M-H]- 735.39832 264.7
[M+NH4]+ 754.43942 263.6
[M+K]+ 775.36876 251.3
[M+H-H2O]+ 719.40286 251.0
[M+HCOO]- 781.40380 256.7
[M+CH3COO]- 795.41945 295.7
[M+Na-2H]- 757.38027 262.8
[M]+ 736.40505 258.1
[M]- 736.40615 258.1
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.