CID 459752

Ammonia; 2-[(benzoyl-hydroxy-methyl-oxo-[?]yl)amino]-5-methoxy-benzenesulfonic acid

Structural Information

Molecular Formula
C31H22N2O7S
SMILES
CN1C2=C3C(=C(C=C2)NC4=C(C=C(C=C4)OC)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=C(C1=O)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C31H22N2O7S/c1-33-23-15-14-22(32-21-13-12-18(40-2)16-24(21)41(37,38)39)26-27(23)25(19-10-6-7-11-20(19)30(26)35)28(31(33)36)29(34)17-8-4-3-5-9-17/h3-16,32H,1-2H3,(H,37,38,39)
InChIKey
BWESHZTXOFDMKD-UHFFFAOYSA-N
Compound name
2-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-5-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.11475 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.12203 233.4
[M+Na]+ 589.10397 240.5
[M-H]- 565.10747 241.8
[M+NH4]+ 584.14857 237.3
[M+K]+ 605.07791 235.9
[M+H-H2O]+ 549.11201 221.4
[M+HCOO]- 611.11295 242.1
[M+CH3COO]- 625.12860 239.1
[M+Na-2H]- 587.08942 238.0
[M]+ 566.11420 240.4
[M]- 566.11530 240.4
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.