CID 54712273

Nsc647272

Structural Information

Molecular Formula
C31H33N3O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(\C)/C(CN2CCOCC2)C(C3=CC=CC=C3)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C31H33N3O6S/c1-21-12-14-24(15-13-21)41(37,38)33-32-22(2)26(20-34-16-18-39-19-17-34)28(23-8-4-3-5-9-23)29-30(35)25-10-6-7-11-27(25)40-31(29)36/h3-15,26,28,33,35H,16-20H2,1-2H3/b32-22+
InChIKey
ILJMWWAUQNNSAA-WEMUVCOSSA-N
Compound name
N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.209 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.21628 234.1
[M+Na]+ 598.19822 235.1
[M-H]- 574.20172 245.2
[M+NH4]+ 593.24282 232.5
[M+K]+ 614.17216 233.2
[M+H-H2O]+ 558.20626 222.0
[M+HCOO]- 620.20720 241.8
[M+CH3COO]- 634.22285 257.9
[M+Na-2H]- 596.18367 235.9
[M]+ 575.20845 235.1
[M]- 575.20955 235.1
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.