CID 46937062

N-{[(2s,3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-isoleucyl-l-isoleucine

Structural Information

Molecular Formula
C18H30N2O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC
InChI
InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1
InChIKey
CFABOFMUPCWOPC-LHEWDLALSA-N
Compound name
(2S,3S)-2-[[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.2053 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.21258 188.0
[M+Na]+ 409.19452 190.3
[M-H]- 385.19802 190.7
[M+NH4]+ 404.23912 208.4
[M+K]+ 425.16846 190.0
[M+H-H2O]+ 369.20256 181.1
[M+HCOO]- 431.20350 199.2
[M+CH3COO]- 445.21915 228.5
[M+Na-2H]- 407.17997 181.8
[M]+ 386.20475 195.1
[M]- 386.20585 195.1
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

No patent data available for this compound.