CID 136705102

Dtxsid001029451

Structural Information

Molecular Formula
C26H32N10O5S
SMILES
CC(CNC1=NC(=NC(=N1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=CC=C4OC)S(=O)(=O)O)NCC(C)N)N
InChI
InChI=1S/C26H32N10O5S/c1-14(27)12-29-24-32-25(30-13-15(2)28)34-26(33-24)31-17-8-9-18-16(10-17)11-21(42(38,39)40)22(23(18)37)36-35-19-6-4-5-7-20(19)41-3/h4-11,14-15,37H,12-13,27-28H2,1-3H3,(H,38,39,40)(H3,29,30,31,32,33,34)
InChIKey
FVGKWSMKVQBPFC-UHFFFAOYSA-N
Compound name
7-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.2278 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.23508 229.3
[M+Na]+ 619.21702 248.9
[M-H]- 595.22052 236.2
[M+NH4]+ 614.26162 244.1
[M+K]+ 635.19096 228.0
[M+H-H2O]+ 579.22506 217.5
[M+HCOO]- 641.22600 245.5
[M+CH3COO]- 655.24165 278.2
[M+Na-2H]- 617.20247 264.6
[M]+ 596.22725 276.3
[M]- 596.22835 276.3
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.