CID 6917967

101758-79-6

Structural Information

Molecular Formula
C25H41NO4
SMILES
CCCC1CCC(CC1)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=N3)CCCCC(=O)OC)O)O
InChI
InChI=1S/C25H41NO4/c1-3-6-17-9-11-18(12-10-17)23(27)14-13-20-21-15-19(26-22(21)16-24(20)28)7-4-5-8-25(29)30-2/h13-14,17-18,20-24,27-28H,3-12,15-16H2,1-2H3/b14-13+/t17?,18?,20-,21-,22+,23-,24-/m1/s1
InChIKey
UQEOPLABKYFAJH-FPNSLHOUSA-N
Compound name
methyl 5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-3-(4-propylcyclohexyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

0
Patents

419.30356 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.31084 208.6
[M+Na]+ 442.29278 213.0
[M+NH4]+ 437.33738 213.1
[M+K]+ 458.26672 211.3
[M-H]- 418.29628 208.0
[M+Na-2H]- 440.27823 205.5
[M]+ 419.30301 208.4
[M]- 419.30411 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.