CID 381961

Nsc669270

Structural Information

Molecular Formula
C22H29N9O10P2
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)NCC(P(=O)(O)O)P(=O)(O)O)C(=O)O
InChI
InChI=1S/C22H29N9O10P2/c1-31(10-12-8-26-19-17(27-12)18(23)29-22(24)30-19)13-4-2-11(3-5-13)20(33)28-14(21(34)35)6-7-15(32)25-9-16(42(36,37)38)43(39,40)41/h2-5,8,14,16H,6-7,9-10H2,1H3,(H,25,32)(H,28,33)(H,34,35)(H2,36,37,38)(H2,39,40,41)(H4,23,24,26,29,30)
InChIKey
LGRZXDSAGPBBPF-UHFFFAOYSA-N
Compound name
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(2,2-diphosphonoethylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.15125 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.15853 227.4
[M+Na]+ 664.14047 230.0
[M-H]- 640.14397 223.4
[M+NH4]+ 659.18507 227.8
[M+K]+ 680.11441 220.7
[M+H-H2O]+ 624.14851 206.9
[M+HCOO]- 686.14945 229.6
[M+CH3COO]- 700.16510 233.5
[M+Na-2H]- 662.12592 242.3
[M]+ 641.15070 245.2
[M]- 641.15180 245.2
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.