CID 152417

Pyroglutamylleucine

Structural Information

Molecular Formula
C11H18N2O4
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCC(=O)N1
InChI
InChI=1S/C11H18N2O4/c1-6(2)5-8(11(16)17)13-10(15)7-3-4-9(14)12-7/h6-8H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/t7-,8-/m0/s1
InChIKey
XXSAFGVAPGOYNT-YUMQZZPRSA-N
Compound name
(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

74
Patents

242.12666 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.13394 157.1
[M+Na]+ 265.11588 160.2
[M-H]- 241.11938 155.8
[M+NH4]+ 260.16048 172.6
[M+K]+ 281.08982 158.9
[M+H-H2O]+ 225.12392 150.7
[M+HCOO]- 287.12486 172.9
[M+CH3COO]- 301.14051 190.6
[M+Na-2H]- 263.10133 153.9
[M]+ 242.12611 152.8
[M]- 242.12721 152.8
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

patents stripe