CID 135511080

4-hydroxy-7-[({5-hydroxy-7-sulfo-6-[(4-(1h-1,2,3,4-tetraazol-5-yl)phenyl)diazenyl](2-naphthyl)}amino)carbonylamino]-3-[(4-(1h-1,2,3,4-tetraazol-5-yl)phenyl)diazenyl]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C35H24N14O9S2
SMILES
C1=CC(=CC=C1C2=NN=NN2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)C8=NN=NN8)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H24N14O9S2/c50-31-25-11-9-23(13-19(25)15-27(59(53,54)55)29(31)40-38-21-5-1-17(2-6-21)33-42-46-47-43-33)36-35(52)37-24-10-12-26-20(14-24)16-28(60(56,57)58)30(32(26)51)41-39-22-7-3-18(4-8-22)34-44-48-49-45-34/h1-16,50-51H,(H2,36,37,52)(H,53,54,55)(H,56,57,58)(H,42,43,46,47)(H,44,45,48,49)
InChIKey
HLCXGGYEPFFDSJ-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-7-sulfo-6-[[4-(1H-tetrazol-5-yl)phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]-3-[[4-(1H-tetrazol-5-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

848.1292 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.13648 252.3
[M+Na]+ 871.11842 265.1
[M-H]- 847.12192 246.9
[M+NH4]+ 866.16302 256.1
[M+K]+ 887.09236 253.2
[M+H-H2O]+ 831.12646 233.0
[M+HCOO]- 893.12740 256.9
[M+CH3COO]- 907.14305 259.8
[M+Na-2H]- 869.10387 255.1
[M]+ 848.12865 292.5
[M]- 848.12975 292.5
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