CID 383714

Nsc672140

Structural Information

Molecular Formula
C21H27N9O10P2
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(P(=O)(O)O)P(=O)(O)O)C(=O)O
InChI
InChI=1S/C21H27N9O10P2/c1-30(9-11-8-24-17-15(25-11)16(22)28-20(23)29-17)12-4-2-10(3-5-12)18(32)26-13(19(33)34)6-7-14(31)27-21(41(35,36)37)42(38,39)40/h2-5,8,13,21H,6-7,9H2,1H3,(H,26,32)(H,27,31)(H,33,34)(H2,35,36,37)(H2,38,39,40)(H4,22,23,24,28,29)
InChIKey
YRKBAUUUKVAKQA-UHFFFAOYSA-N
Compound name
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(diphosphonomethylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.1356 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.14288 224.1
[M+Na]+ 650.12482 226.8
[M-H]- 626.12832 220.2
[M+NH4]+ 645.16942 224.6
[M+K]+ 666.09876 217.6
[M+H-H2O]+ 610.13286 203.7
[M+HCOO]- 672.13380 226.4
[M+CH3COO]- 686.14945 230.5
[M+Na-2H]- 648.11027 239.0
[M]+ 627.13505 242.0
[M]- 627.13615 242.0
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.