CID 3052045

Glutamic acid, n-(n-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)sarcosyl)-, l-

Structural Information

Molecular Formula
C23H27N9O6
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N(C)CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C23H27N9O6/c1-31(10-13-9-26-20-18(27-13)19(24)29-23(25)30-20)14-5-3-12(4-6-14)21(36)32(2)11-16(33)28-15(22(37)38)7-8-17(34)35/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,28,33)(H,34,35)(H,37,38)(H4,24,25,26,29,30)/t15-/m0/s1
InChIKey
HWJCYHPMIBUFQF-HNNXBMFYSA-N
Compound name
(2S)-2-[[2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]-methylamino]acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.20844 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.21572 216.8
[M+Na]+ 548.19766 217.6
[M-H]- 524.20116 219.0
[M+NH4]+ 543.24226 215.3
[M+K]+ 564.17160 218.0
[M+H-H2O]+ 508.20570 205.5
[M+HCOO]- 570.20664 231.6
[M+CH3COO]- 584.22229 263.3
[M+Na-2H]- 546.18311 217.3
[M]+ 525.20789 217.6
[M]- 525.20899 217.6
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.