CID 165366007

7-[[4-[[1-amino-2-(formyloxy)-1-methylethyl]amino]-6-[(2-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-[4-(aminosulfonyl)-2-methoxy-6-methylphenyl]diazenyl]-4-hydroxy-2-naphthalenesulfonic acid

Structural Information

Molecular Formula
C28H35N11O9S2
SMILES
CC1=CC(=CC(=C1N=NC2=CC3=C(C=C(C=C3C=C2NC4=NC(=NC(=N4)NCC(C)N)NC(C)(COC=O)N)S(=O)(=O)O)O)OC)S(=O)(=O)N
InChI
InChI=1S/C28H35N11O9S2/c1-14-5-17(49(31,42)43)9-23(47-4)24(14)39-38-21-10-19-16(6-18(8-22(19)41)50(44,45)46)7-20(21)33-26-34-25(32-11-15(2)29)35-27(36-26)37-28(3,30)12-48-13-40/h5-10,13,15,41H,11-12,29-30H2,1-4H3,(H2,31,42,43)(H,44,45,46)(H3,32,33,34,35,36,37)
InChIKey
PHOYJWWEPGWYCB-UHFFFAOYSA-N
Compound name
7-[[4-[(2-amino-1-formyloxypropan-2-yl)amino]-6-(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-6-[(2-methoxy-6-methyl-4-sulfamoylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.20605 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.21333 262.9
[M+Na]+ 756.19527 271.6
[M-H]- 732.19877 259.4
[M+NH4]+ 751.23987 266.2
[M+K]+ 772.16921 261.5
[M+H-H2O]+ 716.20331 245.9
[M+HCOO]- 778.20425 267.0
[M+CH3COO]- 792.21990 269.9
[M+Na-2H]- 754.18072 286.1
[M]+ 733.20550 297.3
[M]- 733.20660 297.3
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.