CID 3052046

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

Structural Information

Molecular Formula
C26H33N9O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C26H33N9O6/c1-13(2)10-18(24(39)31-17(25(40)41)8-9-19(36)37)32-23(38)14-4-6-16(7-5-14)35(3)12-15-11-29-22-20(30-15)21(27)33-26(28)34-22/h4-7,11,13,17-18H,8-10,12H2,1-3H3,(H,31,39)(H,32,38)(H,36,37)(H,40,41)(H4,27,28,29,33,34)/t17-,18-/m0/s1
InChIKey
JCOXDQGAOCWFEN-ROUUACIJSA-N
Compound name
(2S)-2-[[(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.2554 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.26268 227.8
[M+Na]+ 590.24462 226.5
[M-H]- 566.24812 228.3
[M+NH4]+ 585.28922 223.9
[M+K]+ 606.21856 226.9
[M+H-H2O]+ 550.25266 216.8
[M+HCOO]- 612.25360 239.3
[M+CH3COO]- 626.26925 270.7
[M+Na-2H]- 588.23007 253.6
[M]+ 567.25485 265.8
[M]- 567.25595 265.8
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.