CID 467744

Methyl (2s)-4-methyl-2-[[(2r,3r)-3-[(4-nitrophenoxy)methyl]oxirane-2-carbonyl]amino]pentanoate

Structural Information

Molecular Formula
C17H22N2O7
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)[C@H]1[C@H](O1)COC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H22N2O7/c1-10(2)8-13(17(21)24-3)18-16(20)15-14(26-15)9-25-12-6-4-11(5-7-12)19(22)23/h4-7,10,13-15H,8-9H2,1-3H3,(H,18,20)/t13-,14+,15+/m0/s1
InChIKey
IUVMRXAQHYAPAZ-RRFJBIMHSA-N
Compound name
methyl (2S)-4-methyl-2-[[(2R,3R)-3-[(4-nitrophenoxy)methyl]oxirane-2-carbonyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.1427 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14998 176.7
[M+Na]+ 389.13192 181.2
[M-H]- 365.13542 184.1
[M+NH4]+ 384.17652 181.9
[M+K]+ 405.10586 176.2
[M+H-H2O]+ 349.13996 173.3
[M+HCOO]- 411.14090 197.5
[M+CH3COO]- 425.15655 214.8
[M+Na-2H]- 387.11737 178.9
[M]+ 366.14215 182.9
[M]- 366.14325 182.9
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.