CID 54255778

Dtxsid101385286

Structural Information

Molecular Formula
C26H20N2O10S2
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C(C=CC(=C42)N(C1=O)C)NC5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H20N2O10S2/c1-3-38-26(31)23-20-14-6-4-5-7-15(14)24(29)21-17(10-11-18(22(20)21)28(2)25(23)30)27-16-9-8-13(39(32,33)34)12-19(16)40(35,36)37/h4-12,27H,3H2,1-2H3,(H,32,33,34)(H,35,36,37)
InChIKey
QZYSROYVLXIRRI-UHFFFAOYSA-N
Compound name
4-[(16-ethoxycarbonyl-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]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

584.0559 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.06318 228.4
[M+Na]+ 607.04512 233.9
[M-H]- 583.04862 231.3
[M+NH4]+ 602.08972 231.1
[M+K]+ 623.01906 231.0
[M+H-H2O]+ 567.05316 220.1
[M+HCOO]- 629.05410 230.5
[M+CH3COO]- 643.06975 254.1
[M+Na-2H]- 605.03057 237.4
[M]+ 584.05535 238.3
[M]- 584.05645 238.3
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.