CID 137171835

Dtxsid401361031

Structural Information

Molecular Formula
C34H30N8O16S5
SMILES
CN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O)NC6=CC(=CC=C6)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C34H30N8O16S5/c1-42(22-9-3-2-4-10-22)34-38-32(35-21-8-7-11-23(18-21)59(44,45)15-14-58-63(55,56)57)37-33(39-34)36-26-19-24(60(46,47)48)16-20-17-28(62(52,53)54)30(31(43)29(20)26)41-40-25-12-5-6-13-27(25)61(49,50)51/h2-13,16-19,43H,14-15H2,1H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,35,36,37,38,39)
InChIKey
KKRYGMRGTONPEY-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[4-(N-methylanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.0383 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.04558 272.6
[M+Na]+ 989.02752 287.0
[M-H]- 965.03102 275.4
[M+NH4]+ 984.07212 278.9
[M+K]+ 1005.0015 270.0
[M+H-H2O]+ 949.03556 259.5
[M+HCOO]- 1011.0365 279.6
[M+CH3COO]- 1025.0522 281.9
[M+Na-2H]- 987.01297 289.4
[M]+ 966.03775 312.8
[M]- 966.03885 312.8
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.