CID 136064485

Cuprate(4-), (2-((((3-((4-fluoro-6-((3-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-hydroxy-5-sulfophenyl)azo)phenylmethyl)azo)-4-sulfobenzoato(6-))-, tetrasodium

Structural Information

Molecular Formula
C29H22FN9O12S3
SMILES
C1=CC=C(C=C1)C(N=NC2=CC(=CC(=C2O)NC3=NC(=NC(=N3)NC4=CC(=CC=C4)S(=O)(=O)O)F)S(=O)(=O)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C29H22FN9O12S3/c30-27-33-28(31-16-7-4-8-17(11-16)52(43,44)45)35-29(34-27)32-22-13-19(54(49,50)51)14-23(24(22)40)37-39-25(15-5-2-1-3-6-15)38-36-21-12-18(53(46,47)48)9-10-20(21)26(41)42/h1-14,25,40H,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,31,32,33,34,35)
InChIKey
VKHMGPKJENZMPD-UHFFFAOYSA-N
Compound name
2-[[[[3-[[4-fluoro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethyl]diazenyl]-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

803.0534 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.06068 264.5
[M+Na]+ 826.04262 275.9
[M-H]- 802.04612 264.9
[M+NH4]+ 821.08722 269.4
[M+K]+ 842.01656 261.0
[M+H-H2O]+ 786.05066 246.9
[M+HCOO]- 848.05160 270.2
[M+CH3COO]- 862.06725 273.0
[M+Na-2H]- 824.02807 284.2
[M]+ 803.05285 304.3
[M]- 803.05395 304.3
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