CID 501722

H-ser-(2r, 3s)-ahpba-nh-ch2-c6h11

Structural Information

Molecular Formula
C20H31N3O4
SMILES
C1CCC(CC1)CNC(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C20H31N3O4/c21-16(13-24)19(26)23-17(11-14-7-3-1-4-8-14)18(25)20(27)22-12-15-9-5-2-6-10-15/h1,3-4,7-8,15-18,24-25H,2,5-6,9-13,21H2,(H,22,27)(H,23,26)/t16-,17-,18+/m0/s1
InChIKey
WCGZGZPYCUSTOK-OKZBNKHCSA-N
Compound name
(2R,3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.23145 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.23873 190.8
[M+Na]+ 400.22067 187.0
[M-H]- 376.22417 191.5
[M+NH4]+ 395.26527 198.4
[M+K]+ 416.19461 185.1
[M+H-H2O]+ 360.22871 181.9
[M+HCOO]- 422.22965 204.4
[M+CH3COO]- 436.24530 221.5
[M+Na-2H]- 398.20612 186.6
[M]+ 377.23090 181.9
[M]- 377.23200 181.9
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.