CID 135730760

67859-50-1

Structural Information

Molecular Formula
C21H21N3O15S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)CCS(=O)(=O)O)S(=O)(=O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)CCOS(=O)(=O)O)O)O
InChI
InChI=1S/C21H21N3O15S4/c25-17-4-2-14(40(28,29)8-6-39-43(36,37)38)11-16(17)23-24-20-18(42(33,34)35)10-12-9-13(1-3-15(12)21(20)27)22-19(26)5-7-41(30,31)32/h1-4,9-11,25,27H,5-8H2,(H,22,26)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
BEPTYIHQBVFIHL-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(3-sulfopropanoylamino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

682.98553 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.99281 223.5
[M+Na]+ 705.97475 229.9
[M+NH4]+ 701.01935 226.9
[M+K]+ 721.94869 227.8
[M-H]- 681.97825 220.5
[M+Na-2H]- 703.96020 248.2
[M]+ 682.98498 224.9
[M]- 682.98608 224.9
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

patents stripe