CID 166135

Benzenesulfonic acid, (4-((9,10-dihydro-4-((1-methylethyl)amino)-9,10-dioxo-1-anthracenyl)amino)phenoxy)(((1-oxo-2-propenyl)amino)methyl)-, monosodium salt

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 240.7
[M+Na]+ 634.16182 243.5
[M-H]- 610.16532 248.9
[M+NH4]+ 629.20642 242.1
[M+K]+ 650.13576 239.2
[M+H-H2O]+ 594.16986 229.4
[M+HCOO]- 656.17080 251.8
[M+CH3COO]- 670.18645 270.2
[M+Na-2H]- 632.14727 243.2
[M]+ 611.17205 244.7
[M]- 611.17315 244.7
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.