CID 494042

Nsc78879

Structural Information

Molecular Formula
C40H55N5O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCCC(C(=O)NC2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)NC(=O)OCC6=CC=CC=C6)N
InChI
InChI=1S/C40H55N5O6S/c1-26-11-14-30(15-12-26)52(49,50)45-37(41)42-23-7-10-34(43-38(48)51-25-27-8-5-4-6-9-27)36(47)44-35-18-17-32-31-16-13-28-24-29(46)19-21-39(28,2)33(31)20-22-40(32,35)3/h4-6,8-9,11-15,29,31-35,46H,7,10,16-25H2,1-3H3,(H,43,48)(H,44,47)(H3,41,42,45)
InChIKey
NHCVBIVFFSAZGG-UHFFFAOYSA-N
Compound name
benzyl N-[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-[(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.3873 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.39458 252.2
[M+Na]+ 756.37652 245.8
[M-H]- 732.38002 256.7
[M+NH4]+ 751.42112 254.5
[M+K]+ 772.35046 244.7
[M+H-H2O]+ 716.38456 244.2
[M+HCOO]- 778.38550 254.0
[M+CH3COO]- 792.40115 293.6
[M+Na-2H]- 754.36197 289.1
[M]+ 733.38675 248.4
[M]- 733.38785 248.4
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.