CID 501723

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

Structural Information

Molecular Formula
C29H40N4O5
SMILES
C1CCC(CC1)CNC(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)N)O
InChI
InChI=1S/C29H40N4O5/c30-23(16-20-10-4-1-5-11-20)27(36)33-25(19-34)28(37)32-24(17-21-12-6-2-7-13-21)26(35)29(38)31-18-22-14-8-3-9-15-22/h1-2,4-7,10-13,22-26,34-35H,3,8-9,14-19,30H2,(H,31,38)(H,32,37)(H,33,36)/t23-,24-,25-,26+/m0/s1
InChIKey
HVOQKEHERSCJDC-ASDGIDEWSA-N
Compound name
(2R,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.29987 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.30715 222.6
[M+Na]+ 547.28909 214.6
[M-H]- 523.29259 225.2
[M+NH4]+ 542.33369 222.9
[M+K]+ 563.26303 213.2
[M+H-H2O]+ 507.29713 211.8
[M+HCOO]- 569.29807 234.0
[M+CH3COO]- 583.31372 252.4
[M+Na-2H]- 545.27454 216.2
[M]+ 524.29932 213.3
[M]- 524.30042 213.3
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.