CID 123982

Kelatorphan

Structural Information

Molecular Formula
C14H18N2O5
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)CC(=O)NO
InChI
InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1
InChIKey
OJCFZTVYDSKXNM-GXSJLCMTSA-N
Compound name
(2S)-2-[[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

58
References

102
Patents

294.12158 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.128856 168.0
[M+Na]+ 317.110798 169.8
[M-H]- 293.114304 168.0
[M+NH4]+ 312.155403 180.3
[M+K]+ 333.084738 168.9
[M+H-H2O]+ 277.118840 160.6
[M+HCOO]- 339.119781 186.6
[M+CH3COO]- 353.135431 202.9
[M+Na-2H]- 315.096246 167.2
[M]+ 294.12103142 166.1
[M]- 294.12212858 166.1
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

patents stripe