CID 54681747

Nsc647428

Structural Information

Molecular Formula
C29H31N3O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(\C)/C(CN(C)C)C(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C29H31N3O5S/c1-19-14-16-22(17-15-19)38(35,36)31-30-20(2)24(18-32(3)4)26(21-10-6-5-7-11-21)27-28(33)23-12-8-9-13-25(23)37-29(27)34/h5-17,24,26,31,33H,18H2,1-4H3/b30-20+
InChIKey
VMIFWOARIZSLAH-TWKHWXDSSA-N
Compound name
N-[(E)-[3-[(dimethylamino)methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.1984 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.20568 228.3
[M+Na]+ 556.18762 231.0
[M-H]- 532.19112 239.4
[M+NH4]+ 551.23222 232.2
[M+K]+ 572.16156 228.9
[M+H-H2O]+ 516.19566 217.1
[M+HCOO]- 578.19660 242.7
[M+CH3COO]- 592.21225 257.4
[M+Na-2H]- 554.17307 230.2
[M]+ 533.19785 233.6
[M]- 533.19895 233.6
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.