CID 383716

Nsc672141

Structural Information

Molecular Formula
C23H31N9O10P2
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)NCCC(P(=O)(O)O)P(=O)(O)O)C(=O)O
InChI
InChI=1S/C23H31N9O10P2/c1-32(11-13-10-27-20-18(28-13)19(24)30-23(25)31-20)14-4-2-12(3-5-14)21(34)29-15(22(35)36)6-7-16(33)26-9-8-17(43(37,38)39)44(40,41)42/h2-5,10,15,17H,6-9,11H2,1H3,(H,26,33)(H,29,34)(H,35,36)(H2,37,38,39)(H2,40,41,42)(H4,24,25,27,30,31)
InChIKey
SAGOSSUKXVOSFF-UHFFFAOYSA-N
Compound name
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(3,3-diphosphonopropylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.16693 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.17421 230.6
[M+Na]+ 678.15615 233.3
[M-H]- 654.15965 226.7
[M+NH4]+ 673.20075 231.0
[M+K]+ 694.13009 223.8
[M+H-H2O]+ 638.16419 210.0
[M+HCOO]- 700.16513 232.7
[M+CH3COO]- 714.18078 236.6
[M+Na-2H]- 676.14160 245.7
[M]+ 655.16638 248.4
[M]- 655.16748 248.4
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.