CID 135398572

Tetrahydropteroyltri-l-glutamic acid

Structural Information

Molecular Formula
C29H37N9O12
SMILES
C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1
InChIKey
RXWVHRYZTWZATH-XSLAGTTESA-N
Compound name
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

24
Patents

703.25616 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.26344 240.6
[M+Na]+ 726.24538 237.0
[M-H]- 702.24888 235.2
[M+NH4]+ 721.28998 239.2
[M+K]+ 742.21932 231.6
[M+H-H2O]+ 686.25342 218.1
[M+HCOO]- 748.25436 240.5
[M+CH3COO]- 762.27001 244.1
[M+Na-2H]- 724.23083 262.1
[M]+ 703.25561 263.3
[M]- 703.25671 263.3
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

patents stripe