CID 166135

70236-38-3

Structural Information

Molecular Formula
C33H29N3O7S
SMILES
CC(C)NC1=C2C(=C(C=C1)NC3=CC=C(C=C3)OC4=C(C(=CC=C4)S(=O)(=O)O)CNC(=O)C=C)C(=O)C5=CC=CC=C5C2=O
InChI
InChI=1S/C33H29N3O7S/c1-4-29(37)34-18-24-27(10-7-11-28(24)44(40,41)42)43-21-14-12-20(13-15-21)36-26-17-16-25(35-19(2)3)30-31(26)33(39)23-9-6-5-8-22(23)32(30)38/h4-17,19,35-36H,1,18H2,2-3H3,(H,34,37)(H,40,41,42)
InChIKey
QBTXEADFSRZAQA-UHFFFAOYSA-N
Compound name
3-[4-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]phenoxy]-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

611.1726 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.17988 240.4
[M+Na]+ 634.16182 251.4
[M+NH4]+ 629.20642 243.5
[M+K]+ 650.13576 243.6
[M-H]- 610.16532 245.7
[M+Na-2H]- 632.14727 246.4
[M]+ 611.17205 243.6
[M]- 611.17315 243.6
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.