CID 6184402

Nsc685231

Structural Information

Molecular Formula
C27H34N2O5S
SMILES
CCOC1=C(C=C2/C(=N/NS(=O)(=O)C3=CC=C(C=C3)C)/CC4C(C2=C1)CCC5(C4CCC5O)C)O
InChI
InChI=1S/C27H34N2O5S/c1-4-34-25-15-19-18-11-12-27(3)22(9-10-26(27)31)20(18)13-23(21(19)14-24(25)30)28-29-35(32,33)17-7-5-16(2)6-8-17/h5-8,14-15,18,20,22,26,29-31H,4,9-13H2,1-3H3/b28-23+
InChIKey
YEFYZUYMZYEVNF-WEMUOSSPSA-N
Compound name
N-[(E)-(2-ethoxy-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.21884 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.22612 213.6
[M+Na]+ 521.20806 218.0
[M-H]- 497.21156 219.4
[M+NH4]+ 516.25266 226.3
[M+K]+ 537.18200 212.8
[M+H-H2O]+ 481.21610 206.9
[M+HCOO]- 543.21704 221.1
[M+CH3COO]- 557.23269 243.9
[M+Na-2H]- 519.19351 216.0
[M]+ 498.21829 214.5
[M]- 498.21939 214.5
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.