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 245.6
[M+Na]+ 756.19527 252.6
[M+NH4]+ 751.23987 250.8
[M+K]+ 772.16921 247.0
[M-H]- 732.19877 244.6
[M+Na-2H]- 754.18072 266.1
[M]+ 733.20550 249.1
[M]- 733.20660 249.1
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.