CID 3045720

L-alpha-glutamine, n(sup 2)-l-alpha-glutamyl-n-(2-(5-hydroxy-1h-indol-3-yl)ethyl)-

Structural Information

Molecular Formula
C20H26N4O7
SMILES
C1=CC2=C(C=C1O)C(=CN2)CCN([C@@H](CCC(=O)N)C(=O)O)C(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C20H26N4O7/c21-14(2-6-18(27)28)19(29)24(16(20(30)31)4-5-17(22)26)8-7-11-10-23-15-3-1-12(25)9-13(11)15/h1,3,9-10,14,16,23,25H,2,4-8,21H2,(H2,22,26)(H,27,28)(H,30,31)/t14-,16-/m0/s1
InChIKey
BMMLRMSYFNDIMQ-HOCLYGCPSA-N
Compound name
(4S)-4-amino-5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.18015 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.18743 199.4
[M+Na]+ 457.16937 199.6
[M-H]- 433.17287 197.3
[M+NH4]+ 452.21397 205.7
[M+K]+ 473.14331 199.1
[M+H-H2O]+ 417.17741 191.4
[M+HCOO]- 479.17835 213.3
[M+CH3COO]- 493.19400 232.8
[M+Na-2H]- 455.15482 193.6
[M]+ 434.17960 198.4
[M]- 434.18070 198.4
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.