CID 175279

72927-92-5

Structural Information

Molecular Formula
C24H22ClN7O11S3
SMILES
CC1=CC(=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)N5CCOCC5)O)S(=O)(=O)O
InChI
InChI=1S/C24H22ClN7O11S3/c1-12-2-3-15(17(8-12)45(37,38)39)30-31-20-18(46(40,41)42)10-13-9-14(44(34,35)36)11-16(19(13)21(20)33)26-23-27-22(25)28-24(29-23)32-4-6-43-7-5-32/h2-3,8-11,33H,4-7H2,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,26,27,28,29)
InChIKey
IHHIREPRLXVLGY-UHFFFAOYSA-N
Compound name
5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

715.02277 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.03005 226.2
[M+Na]+ 738.01199 236.9
[M-H]- 714.01549 221.9
[M+NH4]+ 733.05659 229.6
[M+K]+ 753.98593 221.8
[M+H-H2O]+ 698.02003 213.2
[M+HCOO]- 760.02097 231.5
[M+CH3COO]- 774.03662 235.3
[M+Na-2H]- 735.99744 239.7
[M]+ 715.02222 254.1
[M]- 715.02332 254.1
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.