CID 501719

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

Structural Information

Molecular Formula
C21H32N4O4
SMILES
C1CCC(CC1)CNC(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C21H32N4O4/c22-16(12-18(23)26)20(28)25-17(11-14-7-3-1-4-8-14)19(27)21(29)24-13-15-9-5-2-6-10-15/h1,3-4,7-8,15-17,19,27H,2,5-6,9-13,22H2,(H2,23,26)(H,24,29)(H,25,28)/t16-,17-,19+/m0/s1
InChIKey
QGSKJAAEUIFBDA-JENIJYKNSA-N
Compound name
(2S)-2-amino-N-[(2S,3R)-4-(cyclohexylmethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.24237 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.24965 196.9
[M+Na]+ 427.23159 192.4
[M-H]- 403.23509 198.3
[M+NH4]+ 422.27619 203.3
[M+K]+ 443.20553 191.2
[M+H-H2O]+ 387.23963 187.5
[M+HCOO]- 449.24057 211.3
[M+CH3COO]- 463.25622 232.0
[M+Na-2H]- 425.21704 191.1
[M]+ 404.24182 187.3
[M]- 404.24292 187.3
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.