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]+ 436.305736 214.3
[M+Na]+ 458.287678 215.3
[M-H]- 434.291184 219.6
[M+NH4]+ 453.332283 223.6
[M+K]+ 474.261618 214.8
[M+H-H2O]+ 418.295720 206.2
[M+HCOO]- 480.296661 229.3
[M+CH3COO]- 494.312311 237.7
[M+Na-2H]- 456.273126 205.3
[M]+ 435.29791142 219.6
[M]- 435.29900858 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.