CID 174196

Einecs 279-368-1

Structural Information

Molecular Formula
C30H27ClN8O17S5
SMILES
CCC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)CCOS(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H27ClN8O17S5/c1-2-24(40)34-21-14-19(58(44,45)46)10-15-11-23(60(50,51)52)26(27(41)25(15)21)39-38-20-13-17(6-7-22(20)59(47,48)49)33-30-36-28(31)35-29(37-30)32-16-4-3-5-18(12-16)57(42,43)9-8-56-61(53,54)55/h3-7,10-14,41H,2,8-9H2,1H3,(H,34,40)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,32,33,35,36,37)
InChIKey
IIGVDMHTKBXOOI-UHFFFAOYSA-N
Compound name
3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-5-(propanoylamino)naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

965.97864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 966.98592 253.9
[M+Na]+ 988.96786 267.3
[M-H]- 964.97136 256.1
[M+NH4]+ 984.01246 259.8
[M+K]+ 1004.9418 251.1
[M+H-H2O]+ 948.97590 242.5
[M+HCOO]- 1010.9768 260.9
[M+CH3COO]- 1024.9925 263.7
[M+Na-2H]- 986.95331 272.5
[M]+ 965.97809 289.8
[M]- 965.97919 289.8
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

patents stripe