CID 501785

(p-clph)2ch-o-ch2co-asn-(2s, 3s)-ahpba-pro-nh-tbu

Structural Information

Molecular Formula
C38H45Cl2N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)COC(C3=CC(=CC=C3)Cl)C4=CC(=CC=C4)Cl)O
InChI
InChI=1S/C38H45Cl2N5O7/c1-38(2,3)44-36(50)30-16-9-17-45(30)37(51)33(48)28(18-23-10-5-4-6-11-23)43-35(49)29(21-31(41)46)42-32(47)22-52-34(24-12-7-14-26(39)19-24)25-13-8-15-27(40)20-25/h4-8,10-15,19-20,28-30,33-34,48H,9,16-18,21-22H2,1-3H3,(H2,41,46)(H,42,47)(H,43,49)(H,44,50)/t28-,29-,30-,33-/m0/s1
InChIKey
PQEXYHYKVLEQDW-ZGDGUDBWSA-N
Compound name
(2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.2696 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.27688 263.3
[M+Na]+ 776.25882 257.0
[M-H]- 752.26232 270.7
[M+NH4]+ 771.30342 258.0
[M+K]+ 792.23276 256.7
[M+H-H2O]+ 736.26686 254.8
[M+HCOO]- 798.26780 264.6
[M+CH3COO]- 812.28345 290.3
[M+Na-2H]- 774.24427 261.9
[M]+ 753.26905 265.6
[M]- 753.27015 265.6
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.