CID 11820988

Benzenesulfonic acid, 4-methyl-, (8x,9x)-cholest-4-ene-3,6-diylidenehydrazide

Structural Information

Molecular Formula
C41H58N4O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C/2\CC[C@@]3(C4CC[C@]5([C@H](C4C/C(=N\NS(=O)(=O)C6=CC=C(C=C6)C)/C3=C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C41H58N4O4S2/c1-27(2)9-8-10-30(5)35-19-20-36-34-26-39(43-45-51(48,49)33-17-13-29(4)14-18-33)38-25-31(21-23-41(38,7)37(34)22-24-40(35,36)6)42-44-50(46,47)32-15-11-28(3)12-16-32/h11-18,25,27,30,34-37,44-45H,8-10,19-24,26H2,1-7H3/b42-31+,43-39+/t30-,34?,35-,36+,37?,40-,41-/m1/s1
InChIKey
PNFVGMCWSMQAAK-KVVHMJRYSA-N
Compound name
N-[(E)-[(6E,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.38995 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.39723 259.8
[M+Na]+ 757.37917 257.1
[M-H]- 733.38267 266.3
[M+NH4]+ 752.42377 264.7
[M+K]+ 773.35311 253.0
[M+H-H2O]+ 717.38721 251.7
[M+HCOO]- 779.38815 259.0
[M+CH3COO]- 793.40380 295.2
[M+Na-2H]- 755.36462 264.4
[M]+ 734.38940 260.4
[M]- 734.39050 260.4
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.