CID 11820985

Benzenesulfonic acid, 4-methyl-, [(3b,8x,9x)-3-hydroxycholestan-6-ylidene]hydrazide

Structural Information

Molecular Formula
C34H54N2O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C/2\CC3[C@@H]4CC[C@@H]([C@]4(CCC3[C@@]5(C2C[C@H](CC5)O)C)C)[C@H](C)CCCC(C)C
InChI
InChI=1S/C34H54N2O3S/c1-22(2)8-7-9-24(4)28-14-15-29-27-21-32(35-36-40(38,39)26-12-10-23(3)11-13-26)31-20-25(37)16-18-34(31,6)30(27)17-19-33(28,29)5/h10-13,22,24-25,27-31,36-37H,7-9,14-21H2,1-6H3/b35-32+/t24-,25+,27?,28-,29+,30?,31?,33-,34-/m1/s1
InChIKey
IHCXFTQZOCPRDE-WJYCMICVSA-N
Compound name
N-[(E)-[(3S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.3855 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.39278 235.4
[M+Na]+ 593.37472 234.2
[M-H]- 569.37822 239.1
[M+NH4]+ 588.41932 247.3
[M+K]+ 609.34866 228.9
[M+H-H2O]+ 553.38276 228.5
[M+HCOO]- 615.38370 235.1
[M+CH3COO]- 629.39935 262.4
[M+Na-2H]- 591.36017 231.8
[M]+ 570.38495 231.9
[M]- 570.38605 231.9
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.