CID 46218908

Pr-957

Structural Information

Molecular Formula
C31H40N4O7
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)[C@@]3(CO3)C)NC(=O)CN4CCOCC4
InChI
InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h4-12,21,25-26H,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,31-/m0/s1
InChIKey
WQAVPPWWLLVGFK-FRDWYVIJSA-N
Compound name
(2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

78
References

524
Patents

580.2897 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.29698 231.1
[M+Na]+ 603.27892 228.2
[M-H]- 579.28242 240.9
[M+NH4]+ 598.32352 225.4
[M+K]+ 619.25286 230.0
[M+H-H2O]+ 563.28696 221.4
[M+HCOO]- 625.28790 242.4
[M+CH3COO]- 639.30355 263.2
[M+Na-2H]- 601.26437 228.4
[M]+ 580.28915 234.1
[M]- 580.29025 234.1
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