CID 135570987

3743-84-8

Structural Information

Molecular Formula
C21H22N4O14S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=C(C=C3)N(C)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H22N4O14S4/c1-12(26)22-17-11-16(41(30,31)32)9-13-10-18(42(33,34)35)20(21(27)19(13)17)24-23-14-3-5-15(6-4-14)25(2)40(28,29)8-7-39-43(36,37)38/h3-6,9-11,27H,7-8H2,1-2H3,(H,22,26)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
PFWJIAWRRDIXIE-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[4-[methyl(2-sulfooxyethylsulfonyl)amino]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.0015 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.00878 224.4
[M+Na]+ 704.99072 231.1
[M+NH4]+ 700.03532 228.2
[M+K]+ 720.96466 228.3
[M-H]- 680.99422 221.8
[M+Na-2H]- 702.97617 249.8
[M]+ 682.00095 226.2
[M]- 682.00205 226.2
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.