CID 461627

Bdbm301

Structural Information

Molecular Formula
C32H52N4O7S
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)C4CCOCC4)O
InChI
InChI=1S/C32H52N4O7S/c1-22(2)29-28(13-18-44(29,40)41)43-31(39)33-25(19-23-9-7-6-8-10-23)27(37)21-36-15-14-35(24-11-16-42-17-12-24)20-26(36)30(38)34-32(3,4)5/h6-10,22,24-29,37H,11-21H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
InChIKey
CDPHXFOTSPZQDA-MUPNWXRXSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(oxan-4-yl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.35565 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.36293 244.6
[M+Na]+ 659.34487 238.5
[M-H]- 635.34837 250.0
[M+NH4]+ 654.38947 243.0
[M+K]+ 675.31881 238.9
[M+H-H2O]+ 619.35291 236.5
[M+HCOO]- 681.35385 242.9
[M+CH3COO]- 695.36950 266.2
[M+Na-2H]- 657.33032 237.4
[M]+ 636.35510 241.1
[M]- 636.35620 241.1
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

No patent data available for this compound.