CID 455502

Sulfone deriv. 25

Structural Information

Molecular Formula
C29H45N3O6S
SMILES
C[C@H]1[C@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C29H45N3O6S/c1-19-26(13-14-39(19,36)37)38-28(35)30-23(15-20-9-6-5-7-10-20)25(33)18-32-17-22-12-8-11-21(22)16-24(32)27(34)31-29(2,3)4/h5-7,9-10,19,21-26,33H,8,11-18H2,1-4H3,(H,30,35)(H,31,34)/t19-,21-,22+,23-,24-,25+,26-/m0/s1
InChIKey
CHZGNAXNHGNYFW-ASMLMKMTSA-N
Compound name
[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl] N-[(2S,3R)-4-[(3S,4aS,7aS)-3-(tert-butylcarbamoyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.3029 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.31018 232.0
[M+Na]+ 586.29212 229.5
[M-H]- 562.29562 237.2
[M+NH4]+ 581.33672 239.7
[M+K]+ 602.26606 227.7
[M+H-H2O]+ 546.30016 226.6
[M+HCOO]- 608.30110 236.0
[M+CH3COO]- 622.31675 251.7
[M+Na-2H]- 584.27757 225.8
[M]+ 563.30235 230.7
[M]- 563.30345 230.7
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.