CID 11539359

Chembl3507704

Structural Information

Molecular Formula
C25H41NO5
SMILES
CC(C)[C@H]1C[C@H](OC1=O)[C@H](C[C@H](CC2=CC(=C(C=C2)OC)OCCCOC)C(C)C)N
InChI
InChI=1S/C25H41NO5/c1-16(2)19(14-21(26)23-15-20(17(3)4)25(27)31-23)12-18-8-9-22(29-6)24(13-18)30-11-7-10-28-5/h8-9,13,16-17,19-21,23H,7,10-12,14-15,26H2,1-6H3/t19-,20+,21-,23-/m0/s1
InChIKey
KCUIZDBXYKOADQ-KGSLCBSSSA-N
Compound name
(3R,5S)-5-[(1S,3S)-1-amino-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.29846 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.30574 214.3
[M+Na]+ 458.28768 215.3
[M-H]- 434.29118 219.6
[M+NH4]+ 453.33228 223.6
[M+K]+ 474.26162 214.8
[M+H-H2O]+ 418.29572 206.2
[M+HCOO]- 480.29666 229.3
[M+CH3COO]- 494.31231 237.7
[M+Na-2H]- 456.27313 205.3
[M]+ 435.29791 219.6
[M]- 435.29901 219.6
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

No patent data available for this compound.