CID 407403

8004-90-8

Structural Information

Molecular Formula
C32H29N3O4S
SMILES
CC1=C(C=CC(=C1)C(C2=CC=C(C=C2)NC3=CC=CC=C3)(C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)O)O)N
InChI
InChI=1S/C32H29N3O4S/c1-22-21-25(11-20-31(22)33)32(36,23-7-12-27(13-8-23)34-26-5-3-2-4-6-26)24-9-14-28(15-10-24)35-29-16-18-30(19-17-29)40(37,38)39/h2-21,34-36H,33H2,1H3,(H,37,38,39)
InChIKey
OELCCAGECZAVLE-UHFFFAOYSA-N
Compound name
4-[4-[(4-amino-3-methylphenyl)-(4-anilinophenyl)-hydroxymethyl]anilino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

551.18787 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.19515 232.9
[M+Na]+ 574.17709 246.9
[M+NH4]+ 569.22169 238.4
[M+K]+ 590.15103 237.2
[M-H]- 550.18059 243.0
[M+Na-2H]- 572.16254 246.0
[M]+ 551.18732 238.4
[M]- 551.18842 238.4
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

patents stripe