CID 165359897

164058-22-4

Structural Information

Molecular Formula
C41H30N6O15S3
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=C6C=C(C=CC6=C5O)NC(=O)C7=CC=CC=C7)S(=O)(=O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C41H30N6O15S3/c1-20(48)42-31-19-27(63(54,55)56)14-25-18-35(65(60,61)62)38(40(52)36(25)31)47-45-30-12-8-23(16-33(30)50)22-7-11-29(32(49)15-22)44-46-37-34(64(57,58)59)17-24-13-26(9-10-28(24)39(37)51)43-41(53)21-5-3-2-4-6-21/h2-19,49-52H,1H3,(H,42,48)(H,43,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
WMANJKLBYVGSGW-UHFFFAOYSA-N
Compound name
5-acetamido-3-[[4-[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.09314 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.10042 294.8
[M+Na]+ 965.08236 308.6
[M-H]- 941.08586 301.6
[M+NH4]+ 960.12696 302.5
[M+K]+ 981.05630 295.6
[M+H-H2O]+ 925.09040 279.6
[M+HCOO]- 987.09134 302.6
[M+CH3COO]- 1001.1070 304.6
[M+Na-2H]- 963.06781 322.1
[M]+ 942.09259 340.8
[M]- 942.09369 340.8
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.