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 226.1
[M+Na]+ 826.04262 234.5
[M+NH4]+ 821.08722 232.1
[M+K]+ 842.01656 232.2
[M-H]- 802.04612 226.4
[M+Na-2H]- 824.02807 253.2
[M]+ 803.05285 230.2
[M]- 803.05395 230.2
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