CID 136086407

72429-02-8

Structural Information

Molecular Formula
C21H21N3O12S3
SMILES
CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=CC(=C(C=C3)OC)S(=O)(=O)CCOS(=O)(=O)O)O
InChI
InChI=1S/C21H21N3O12S3/c1-12(25)22-14-4-3-13-9-19(38(29,30)31)20(21(26)16(13)10-14)24-23-15-5-6-17(35-2)18(11-15)37(27,28)8-7-36-39(32,33)34/h3-6,9-11,26H,7-8H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)
InChIKey
WMCIDGKSWMVQSG-UHFFFAOYSA-N
Compound name
6-acetamido-4-hydroxy-3-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.02875 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.03603 227.2
[M+Na]+ 626.01797 228.0
[M-H]- 602.02147 228.9
[M+NH4]+ 621.06257 227.1
[M+K]+ 641.99191 224.4
[M+H-H2O]+ 586.02601 218.0
[M+HCOO]- 648.02695 230.8
[M+CH3COO]- 662.04260 254.8
[M+Na-2H]- 624.00342 239.6
[M]+ 603.02820 235.0
[M]- 603.02930 235.0
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.