CID 135398574

5-methyltetrahydropteroyltri-l-glutamic acid

Structural Information

Molecular Formula
C30H39N9O12
SMILES
CN1[C@H](CNC2=C1C(=O)NC(=N2)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/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1
InChIKey
HVRNKDVLFAVCJF-VJANTYMQSA-N
Compound name
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-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

39
Patents

717.2718 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.27908 246.8
[M+Na]+ 740.26102 243.7
[M-H]- 716.26452 241.9
[M+NH4]+ 735.30562 245.7
[M+K]+ 756.23496 237.0
[M+H-H2O]+ 700.26906 224.7
[M+HCOO]- 762.27000 246.9
[M+CH3COO]- 776.28565 250.3
[M+Na-2H]- 738.24647 268.7
[M]+ 717.27125 270.4
[M]- 717.27235 270.4
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