CID 101883941

Sacrolide a

Structural Information

Molecular Formula

C₁₈H₂₈O₄

SMILES

CC/C=C\C[C@@H]1C(=O)/C=C/[C@@H](CCCCCCCC(=O)O1)O

InChI

InChI=1S/C18H28O4/c1-2-3-7-11-17-16(20)14-13-15(19)10-8-5-4-6-9-12-18(21)22-17/h3,7,13-15,17,19H,2,4-6,8-12H2,1H3/b7-3-,14-13+/t15-,17-/m1/s1

InChIKey

UYLKXNMQPMQPNW-USYDTVFMSA-N

Compound name

(10R,11E,14R)-10-hydroxy-14-[(Z)-pent-2-enyl]-1-oxacyclotetradec-11-ene-2,13-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 308.19876 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.206036	173.1
[M+Na]+	331.187978	176.4
[M-H]-	307.191484	173.3
[M+NH4]+	326.232583	183.1
[M+K]+	347.161918	174.6
[M+H-H2O]+	291.196020	170.3
[M+HCOO]-	353.196961	187.3
[M+CH3COO]-	367.212611	195.3
[M+Na-2H]-	329.173426	171.6
[M]+	308.19821142	166.2
[M]-	308.19930858	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe