CID 135499465

2-[[acetyl-dioxo-(2-sulfophenoxy)[?]yl]amino]-5-methyl-benzenesulfonic acid

Structural Information

Molecular Formula
C31H22N2O10S2
SMILES
CC1=CC(=C(C=C1)NC2=C3C4=C(C5=CC=CC=C5C3=O)/C(=C(\C)/O)/C(=O)N=C4C(=C2)OC6=CC=CC=C6S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H22N2O10S2/c1-15-11-12-19(24(13-15)45(40,41)42)32-20-14-22(43-21-9-5-6-10-23(21)44(37,38)39)29-28-26(25(16(2)34)31(36)33-29)17-7-3-4-8-18(17)30(35)27(20)28/h3-14,32,34H,1-2H3,(H,37,38,39)(H,40,41,42)/b25-16-
InChIKey
GOMPDZRKCVPLGE-XYGWBWBKSA-N
Compound name
2-[[(16Z)-16-(1-hydroxyethylidene)-8,15-dioxo-12-(2-sulfophenoxy)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaen-10-yl]amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.0716 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.07888 244.6
[M+Na]+ 669.06082 250.6
[M-H]- 645.06432 250.0
[M+NH4]+ 664.10542 243.9
[M+K]+ 685.03476 247.3
[M+H-H2O]+ 629.06886 234.5
[M+HCOO]- 691.06980 247.3
[M+CH3COO]- 705.08545 263.5
[M+Na-2H]- 667.04627 254.4
[M]+ 646.07105 254.3
[M]- 646.07215 254.3
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.