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

literature stripe

Patent stripe

patents stripe