CID 461623

Bdbm300

Structural Information

Molecular Formula
C30H48N4O6S
SMILES
CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)C4CC4)O
InChI
InChI=1S/C30H48N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-21-9-7-6-8-10-21)25(35)19-34-15-14-33(22-11-12-22)18-24(34)28(36)32-30(3,4)5/h6-10,20,22-27,35H,11-19H2,1-5H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
InChIKey
XWFVMFCPRNQHFS-OFOQQJIRSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-cyclopropylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

592.32947 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33675 227.2
[M+Na]+ 615.31869 225.4
[M-H]- 591.32219 233.2
[M+NH4]+ 610.36329 225.3
[M+K]+ 631.29263 222.6
[M+H-H2O]+ 575.32673 221.6
[M+HCOO]- 637.32767 230.4
[M+CH3COO]- 651.34332 258.3
[M+Na-2H]- 613.30414 221.1
[M]+ 592.32892 229.3
[M]- 592.33002 229.3
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