CID 461618

Bdbm293

Structural Information

Molecular Formula
C32H54N4O6S
SMILES
CCC(CC)N1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)O
InChI
InChI=1S/C32H54N4O6S/c1-8-24(9-2)35-16-17-36(26(20-35)30(38)34-32(5,6)7)21-27(37)25(19-23-13-11-10-12-14-23)33-31(39)42-28-15-18-43(40,41)29(28)22(3)4/h10-14,22,24-29,37H,8-9,15-21H2,1-7H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
InChIKey
NHMIHQZMBYIQSR-MUPNWXRXSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-pentan-3-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

622.3764 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.38368 245.1
[M+Na]+ 645.36562 240.4
[M-H]- 621.36912 247.6
[M+NH4]+ 640.41022 246.2
[M+K]+ 661.33956 239.3
[M+H-H2O]+ 605.37366 237.8
[M+HCOO]- 667.37460 245.8
[M+CH3COO]- 681.39025 266.2
[M+Na-2H]- 643.35107 236.3
[M]+ 622.37585 245.6
[M]- 622.37695 245.6
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