CID 123664

76684-89-4

Structural Information

Molecular Formula
C15H26N2O5
SMILES
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@H](O1)C(=O)O
InChI
InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
InChIKey
SCMSYZJDIQPSDI-SRVKXCTJSA-N
Compound name
(2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

80
References

80
Patents

314.18417 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19145 172.8
[M+Na]+ 337.17339 176.7
[M-H]- 313.17689 176.0
[M+NH4]+ 332.21799 180.2
[M+K]+ 353.14733 175.5
[M+H-H2O]+ 297.18143 166.0
[M+HCOO]- 359.18237 189.6
[M+CH3COO]- 373.19802 215.2
[M+Na-2H]- 335.15884 169.7
[M]+ 314.18362 177.8
[M]- 314.18472 177.8
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