CID 172479

70210-04-7

Structural Information

Molecular Formula
C37H35ClN4O11S2
SMILES
CCCCCC1=CC=C(C=C1)OC2=CC=CC=C2N=NC3=C(C4=C(C=CC(=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)COC5=CC=CC(=C5)NC(=O)CCl)O
InChI
InChI=1S/C37H35ClN4O11S2/c1-2-3-4-8-23-13-15-25(16-14-23)53-30-12-6-5-11-28(30)41-42-36-32(55(49,50)51)20-27-31(54(46,47)48)18-17-29(35(27)37(36)45)40-34(44)22-52-26-10-7-9-24(19-26)39-33(43)21-38/h5-7,9-20,45H,2-4,8,21-22H2,1H3,(H,39,43)(H,40,44)(H,46,47,48)(H,49,50,51)
InChIKey
BKJHIXFPMSRAEM-UHFFFAOYSA-N
Compound name
4-[[2-[3-[(2-chloroacetyl)amino]phenoxy]acetyl]amino]-5-hydroxy-6-[[2-(4-pentylphenoxy)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

810.14325 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.15053 256.6
[M+Na]+ 833.13247 268.6
[M-H]- 809.13597 260.1
[M+NH4]+ 828.17707 262.7
[M+K]+ 849.10641 255.2
[M+H-H2O]+ 793.14051 240.1
[M+HCOO]- 855.14145 263.9
[M+CH3COO]- 869.15710 296.6
[M+Na-2H]- 831.11792 283.3
[M]+ 810.14270 294.4
[M]- 810.14380 294.4
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.