CID 136753333

145017-98-7

Structural Information

Molecular Formula
C27H22ClN7O15S5
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=C(C=C5)S(=O)(=O)CCS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H22ClN7O15S5/c28-25-31-26(29-16-2-1-3-18(12-16)53(42,43)44)33-27(32-25)30-20-13-19(54(45,46)47)10-14-11-21(55(48,49)50)23(24(36)22(14)20)35-34-15-4-6-17(7-5-15)51(37,38)8-9-52(39,40)41/h1-7,10-13,36H,8-9H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33)
InChIKey
RSXPGGRBHJVMJD-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfoethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.9466 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.95388 240.9
[M+Na]+ 901.93582 255.3
[M-H]- 877.93932 242.2
[M+NH4]+ 896.98042 246.9
[M+K]+ 917.90976 238.6
[M+H-H2O]+ 861.94386 229.6
[M+HCOO]- 923.94480 248.3
[M+CH3COO]- 937.96045 251.5
[M+Na-2H]- 899.92127 256.7
[M]+ 878.94605 276.2
[M]- 878.94715 276.2
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

No patent data available for this compound.