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 226.6
[M+Na]+ 730.97002 233.5
[M+NH4]+ 726.01462 230.7
[M+K]+ 746.94396 230.5
[M-H]- 706.97352 224.3
[M+Na-2H]- 728.95547 252.9
[M]+ 707.98025 228.7
[M]- 707.98135 228.7
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.