CID 11820986

Benzenesulfonic acid, 4-methyl-, [(3b,8x,9x)-3-hydroxycholest-5-en-7-ylidene]hydrazide

Structural Information

Molecular Formula
C34H52N2O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C\2/C=C3C[C@H](CC[C@@]3(C4C2[C@@H]5CC[C@@H]([C@]5(CC4)C)[C@H](C)CCCC(C)C)C)O
InChI
InChI=1S/C34H52N2O3S/c1-22(2)8-7-9-24(4)28-14-15-29-32-30(17-19-34(28,29)6)33(5)18-16-26(37)20-25(33)21-31(32)35-36-40(38,39)27-12-10-23(3)11-13-27/h10-13,21-22,24,26,28-30,32,36-37H,7-9,14-20H2,1-6H3/b35-31-/t24-,26+,28-,29+,30?,32?,33+,34-/m1/s1
InChIKey
HBPQSYROBSPHPX-IMBIEDEASA-N
Compound name
N-[(E)-[(3S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-ylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.3699 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.37718 235.4
[M+Na]+ 591.35912 235.1
[M-H]- 567.36262 239.6
[M+NH4]+ 586.40372 247.4
[M+K]+ 607.33306 229.7
[M+H-H2O]+ 551.36716 228.3
[M+HCOO]- 613.36810 236.5
[M+CH3COO]- 627.38375 262.0
[M+Na-2H]- 589.34457 232.5
[M]+ 568.36935 233.2
[M]- 568.37045 233.2
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.