CID 82366

10116-15-1

Structural Information

Molecular Formula
C21H21N3O15S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=CC(=C3)S(=O)(=O)CCOS(=O)(=O)O)OC)S(=O)(=O)O
InChI
InChI=1S/C21H21N3O15S4/c1-11(25)22-16-10-14(41(29,30)31)7-12-8-18(42(32,33)34)20(21(26)19(12)16)24-23-15-9-13(3-4-17(15)38-2)40(27,28)6-5-39-43(35,36)37/h3-4,7-10,26H,5-6H2,1-2H3,(H,22,25)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
OHZBVTLENAKXOY-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

682.98553 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.99281 221.4
[M+Na]+ 705.97475 233.0
[M-H]- 681.97825 224.0
[M+NH4]+ 701.01935 227.0
[M+K]+ 721.94869 219.8
[M+H-H2O]+ 665.98279 210.8
[M+HCOO]- 727.98373 229.0
[M+CH3COO]- 741.99938 263.3
[M+Na-2H]- 703.96020 242.7
[M]+ 682.98498 250.4
[M]- 682.98608 250.4
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.