CID 135616725

10-formyltetrahydropteroyl-gamma-glutamylglutamic acid

Structural Information

Molecular Formula
C25H30N8O10
SMILES
C1C(NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,13,15-16,28H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,27,31,32,39)/t13?,15-,16-/m0/s1
InChIKey
BHBZPCBOCZGPTF-FMYDAXTQSA-N
Compound name
(2S)-2-[[(4S)-4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.2085 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.21578 225.2
[M+Na]+ 625.19772 224.0
[M-H]- 601.20122 218.7
[M+NH4]+ 620.24232 224.3
[M+K]+ 641.17166 216.6
[M+H-H2O]+ 585.20576 204.0
[M+HCOO]- 647.20670 226.1
[M+CH3COO]- 661.22235 266.0
[M+Na-2H]- 623.18317 243.5
[M]+ 602.20795 247.8
[M]- 602.20905 247.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.