CID 451719

Z-asn-phe-psi (ch(oh)ch2n)pro-otbu

Structural Information

Molecular Formula
C31H42N4O7
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25-,26+/m0/s1
InChIKey
UYYUHWSVKOGLPA-ASDGIDEWSA-N
Compound name
tert-butyl (2S)-1-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11
Patents

582.30536 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.31264 236.2
[M+Na]+ 605.29458 230.0
[M-H]- 581.29808 240.4
[M+NH4]+ 600.33918 236.0
[M+K]+ 621.26852 230.6
[M+H-H2O]+ 565.30262 226.0
[M+HCOO]- 627.30356 247.3
[M+CH3COO]- 641.31921 260.3
[M+Na-2H]- 603.28003 229.2
[M]+ 582.30481 234.4
[M]- 582.30591 234.4
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.