CID 2733408

(4s)-4-{[(benzyloxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid

Structural Information

Molecular Formula
C14H17NO6
SMILES
COC(=O)[C@H](CCC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C14H17NO6/c1-20-13(18)11(7-8-12(16)17)15-14(19)21-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,19)(H,16,17)/t11-/m0/s1
InChIKey
BGMCTGARFXPQML-NSHDSACASA-N
Compound name
(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

230
Patents

295.1056 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11288 166.5
[M+Na]+ 318.09482 169.9
[M-H]- 294.09832 167.9
[M+NH4]+ 313.13942 180.0
[M+K]+ 334.06876 169.6
[M+H-H2O]+ 278.10286 159.1
[M+HCOO]- 340.10380 186.8
[M+CH3COO]- 354.11945 200.3
[M+Na-2H]- 316.08027 167.2
[M]+ 295.10505 169.3
[M]- 295.10615 169.3
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