CID 486797

Chembl486891

Structural Information

Molecular Formula
C30H42N2O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCO[C@@]3(C2)CCCO3)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C30H42N2O7S/c1-22(2)20-32(40(35,36)26-12-10-25(37-3)11-13-26)21-28(33)27(18-23-8-5-4-6-9-23)31-29(34)24-14-17-39-30(19-24)15-7-16-38-30/h4-6,8-13,22,24,27-28,33H,7,14-21H2,1-3H3,(H,31,34)/t24-,27+,28-,30-/m1/s1
InChIKey
PFOWLHPXXWMTDN-WNFCCPNZSA-N
Compound name
(5R,9R)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-1,6-dioxaspiro[4.5]decane-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

574.2713 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.27858 234.2
[M+Na]+ 597.26052 230.5
[M-H]- 573.26402 243.7
[M+NH4]+ 592.30512 237.0
[M+K]+ 613.23446 232.2
[M+H-H2O]+ 557.26856 226.2
[M+HCOO]- 619.26950 240.2
[M+CH3COO]- 633.28515 254.9
[M+Na-2H]- 595.24597 232.2
[M]+ 574.27075 235.4
[M]- 574.27185 235.4
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

No patent data available for this compound.