CID 136165274

Ch-thf tri-l-glutamate

Structural Information

Molecular Formula
C30H36N9O12
SMILES
C1[C@@H]2CN(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)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/C30H35N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,13,16-19H,5-12H2,(H10-,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51)/p+1/t16-,17+,18+,19+/m1/s1
InChIKey
DARSOJGVXCLIQG-XWSJACJDSA-O
Compound name
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(6aR)-3-amino-1-oxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-10-ium-8-yl]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

714.24835 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.25563 239.5
[M+Na]+ 737.23757 239.3
[M-H]- 713.24107 233.6
[M+NH4]+ 732.28217 239.9
[M+K]+ 753.21151 234.0
[M+H-H2O]+ 697.24561 218.8
[M+HCOO]- 759.24655 241.1
[M+CH3COO]- 773.26220 244.7
[M+Na-2H]- 735.22302 255.4
[M]+ 714.24780 275.1
[M]- 714.24890 275.1
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.