CID 459799

Schembl14183947

Structural Information

Molecular Formula
C29H47N3O5S
SMILES
C[C@H](CS(=O)(=O)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O
InChI
InChI=1S/C29H47N3O5S/c1-20(19-38(5,36)37)27(34)30-24(15-21-11-7-6-8-12-21)26(33)18-32-17-23-14-10-9-13-22(23)16-25(32)28(35)31-29(2,3)4/h6-8,11-12,20,22-26,33H,9-10,13-19H2,1-5H3,(H,30,34)(H,31,35)/t20-,22+,23-,24+,25+,26-/m1/s1
InChIKey
FUVSWSCSPYUAAC-CKNNSCNBSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

549.32367 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.33095 226.8
[M+Na]+ 572.31289 221.7
[M-H]- 548.31639 227.1
[M+NH4]+ 567.35749 229.0
[M+K]+ 588.28683 219.4
[M+H-H2O]+ 532.32093 218.8
[M+HCOO]- 594.32187 226.4
[M+CH3COO]- 608.33752 253.3
[M+Na-2H]- 570.29834 223.3
[M]+ 549.32312 223.6
[M]- 549.32422 223.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe