CID 114894

97451-46-2

Structural Information

Molecular Formula
C13H23N3O6S
SMILES
CC(C)OC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C13H23N3O6S/c1-7(2)22-11(18)5-15-12(19)9(6-23)16-10(17)4-3-8(14)13(20)21/h7-9,23H,3-6,14H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)/t8-,9-/m0/s1
InChIKey
MVNCPACIPXNJIW-IUCAKERBSA-N
Compound name
(2S)-2-amino-5-oxo-5-[[(2R)-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

337
Patents

349.13077 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13805 182.3
[M+Na]+ 372.11999 181.8
[M-H]- 348.12349 179.0
[M+NH4]+ 367.16459 192.6
[M+K]+ 388.09393 182.0
[M+H-H2O]+ 332.12803 174.4
[M+HCOO]- 394.12897 193.9
[M+CH3COO]- 408.14462 217.6
[M+Na-2H]- 370.10544 175.3
[M]+ 349.13022 183.6
[M]- 349.13132 183.6
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