CID 137267357

Dtxsid601341366

Structural Information

Molecular Formula
C22H20N4O15S4
SMILES
C1=CC=C(C=C1)C(=NNC2=C(C(=CC(=C2)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C22H20N4O15S4/c27-20-18(11-15(12-19(20)44(35,36)37)42(30,31)9-8-41-45(38,39)40)24-26-21(13-4-2-1-3-5-13)25-23-17-7-6-14(43(32,33)34)10-16(17)22(28)29/h1-7,10-12,24,27H,8-9H2,(H,28,29)(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
AXFCGYNTGAZHCE-UHFFFAOYSA-N
Compound name
2-[[N-[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-C-phenylcarbonimidoyl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.9808 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.98808 228.3
[M+Na]+ 730.97002 239.4
[M-H]- 706.97352 231.9
[M+NH4]+ 726.01462 234.1
[M+K]+ 746.94396 227.1
[M+H-H2O]+ 690.97806 215.5
[M+HCOO]- 752.97900 235.8
[M+CH3COO]- 766.99465 266.4
[M+Na-2H]- 728.95547 251.3
[M]+ 707.98025 261.1
[M]- 707.98135 261.1
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.