CID 3000885

Nsc669269

Structural Information

Molecular Formula
C24H31N9O12P2
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CC(P(=O)(O)O)P(=O)(O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C24H31N9O12P2/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(35)30-14(22(36)37)6-7-16(34)29-15(23(38)39)8-17(46(40,41)42)47(43,44)45/h2-5,9,14-15,17H,6-8,10H2,1H3,(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H2,40,41,42)(H2,43,44,45)(H4,25,26,27,31,32)/t14-,15-/m0/s1
InChIKey
ANQVCFUFMGJDGU-GJZGRUSLSA-N
Compound name
(2S)-5-[[(1S)-1-carboxy-3,3-diphosphonopropyl]amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.15674 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.16402 234.9
[M+Na]+ 722.14596 236.1
[M-H]- 698.14946 232.5
[M+NH4]+ 717.19056 235.2
[M+K]+ 738.11990 226.9
[M+H-H2O]+ 682.15400 213.7
[M+HCOO]- 744.15494 236.8
[M+CH3COO]- 758.17059 240.5
[M+Na-2H]- 720.13141 251.8
[M]+ 699.15619 253.5
[M]- 699.15729 253.5
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.