CID 5481480

Schembl9255941

Structural Information

Molecular Formula
C34H45N5O4S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CS5
InChI
InChI=1S/C34H45N5O4S/c1-34(2,3)37-33(43)29-21-38(20-27-18-35-22-44-27)13-14-39(29)19-26(40)16-25(15-23-9-5-4-6-10-23)32(42)36-31-28-12-8-7-11-24(28)17-30(31)41/h4-12,18,22,25-26,29-31,40-41H,13-17,19-21H2,1-3H3,(H,36,42)(H,37,43)/t25-,26+,29+,30-,31+/m1/s1
InChIKey
VURZILZXVXSASS-WCPSOOFISA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

619.3192 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.32648 242.0
[M+Na]+ 642.30842 238.8
[M-H]- 618.31192 247.6
[M+NH4]+ 637.35302 241.9
[M+K]+ 658.28236 234.4
[M+H-H2O]+ 602.31646 233.2
[M+HCOO]- 664.31740 244.3
[M+CH3COO]- 678.33305 261.8
[M+Na-2H]- 640.29387 235.1
[M]+ 619.31865 240.1
[M]- 619.31975 240.1
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.