CID 461622

Bdbm296

Structural Information

Molecular Formula
C34H56N4O6S
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)C4CCCCCC4)O
InChI
InChI=1S/C34H56N4O6S/c1-24(2)31-30(17-20-45(31,42)43)44-33(41)35-27(21-25-13-9-8-10-14-25)29(39)23-38-19-18-37(26-15-11-6-7-12-16-26)22-28(38)32(40)36-34(3,4)5/h8-10,13-14,24,26-31,39H,6-7,11-12,15-23H2,1-5H3,(H,35,41)(H,36,40)/t27-,28-,29+,30+,31+/m0/s1
InChIKey
QFEKPGPVGJUOKF-OXMBMXHISA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-cycloheptylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.392 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.39928 250.4
[M+Na]+ 671.38122 242.6
[M-H]- 647.38472 255.9
[M+NH4]+ 666.42582 249.5
[M+K]+ 687.35516 246.3
[M+H-H2O]+ 631.38926 240.8
[M+HCOO]- 693.39020 248.9
[M+CH3COO]- 707.40585 265.2
[M+Na-2H]- 669.36667 240.9
[M]+ 648.39145 242.5
[M]- 648.39255 242.5
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.