CID 11775573

324763-46-4

Structural Information

Molecular Formula
C25H39N3O5
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=[N+]=[N-]
InChI
InChI=1S/C25H39N3O5/c1-16(2)19(14-21(27-28-26)23-15-20(17(3)4)25(29)33-23)12-18-8-9-22(31-6)24(13-18)32-11-7-10-30-5/h8-9,13,16-17,19-21,23H,7,10-12,14-15H2,1-6H3/t19-,20-,21-,23-/m0/s1
InChIKey
YTRPFWMXDNQTCX-FKEBYFGASA-N
Compound name
(3S,5S)-5-[(1S,3S)-1-azido-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

40
Patents

461.28897 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.29625 222.3
[M+Na]+ 484.27819 222.2
[M-H]- 460.28169 230.4
[M+NH4]+ 479.32279 230.8
[M+K]+ 500.25213 217.3
[M+H-H2O]+ 444.28623 217.3
[M+HCOO]- 506.28717 243.4
[M+CH3COO]- 520.30282 242.6
[M+Na-2H]- 482.26364 218.5
[M]+ 461.28842 226.5
[M]- 461.28952 226.5
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