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

0
Patents

308.19876 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 173.1
[M+Na]+ 331.18798 176.4
[M-H]- 307.19148 173.3
[M+NH4]+ 326.23258 183.1
[M+K]+ 347.16192 174.6
[M+H-H2O]+ 291.19602 170.3
[M+HCOO]- 353.19696 187.3
[M+CH3COO]- 367.21261 195.3
[M+Na-2H]- 329.17343 171.6
[M]+ 308.19821 166.2
[M]- 308.19931 166.2
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.