CID 92135659

Pr-924

Structural Information

Molecular Formula
C37H38N4O5
SMILES
CC1=C(CC2=CC=CC=C12)C(=O)N[C@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)[C@]6(CO6)C
InChI
InChI=1S/C37H38N4O5/c1-22-27-14-8-7-13-25(27)18-29(22)35(44)39-23(2)34(43)41-32(19-26-20-38-30-16-10-9-15-28(26)30)36(45)40-31(33(42)37(3)21-46-37)17-24-11-5-4-6-12-24/h4-16,20,23,31-32,38H,17-19,21H2,1-3H3,(H,39,44)(H,40,45)(H,41,43)/t23-,31+,32+,37-/m1/s1
InChIKey
ADBUEVSHEJICCM-LZNHGOJSSA-N
Compound name
N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methyl-1H-indene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

61
Patents

618.28424 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.29152 231.6
[M+Na]+ 641.27346 232.2
[M-H]- 617.27696 243.2
[M+NH4]+ 636.31806 230.8
[M+K]+ 657.24740 229.4
[M+H-H2O]+ 601.28150 225.3
[M+HCOO]- 663.28244 245.8
[M+CH3COO]- 677.29809 268.7
[M+Na-2H]- 639.25891 228.5
[M]+ 618.28369 236.7
[M]- 618.28479 236.7
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