CID 5281743

Retrorsine

Structural Information

Molecular Formula
C18H25NO6
SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
InChI
InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1
InChIKey
BCJMNZRQJAVDLD-CQRYIUNCSA-N
Compound name
(1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

175
References

309
Patents

351.16818 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.17546 177.8
[M+Na]+ 374.15740 184.5
[M-H]- 350.16090 177.9
[M+NH4]+ 369.20200 191.1
[M+K]+ 390.13134 183.4
[M+H-H2O]+ 334.16544 178.0
[M+HCOO]- 396.16638 187.4
[M+CH3COO]- 410.18203 203.7
[M+Na-2H]- 372.14285 176.0
[M]+ 351.16763 175.3
[M]- 351.16873 175.3
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.