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

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

patents stripe