CID 494308

Angelicolide

Structural Information

Molecular Formula
C24H28O4
SMILES
CCCC1C(C2(C13C4=C(C=CCC4)C(=O)O3)C5=C(C=CCC5)C(=O)O2)CCC
InChI
InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3
InChIKey
LSDFCPDLBLFHAT-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

380.19876 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.20604 184.0
[M+Na]+ 403.18798 191.0
[M-H]- 379.19148 194.5
[M+NH4]+ 398.23258 197.4
[M+K]+ 419.16192 190.0
[M+H-H2O]+ 363.19602 175.2
[M+HCOO]- 425.19696 197.6
[M+CH3COO]- 439.21261 194.6
[M+Na-2H]- 401.17343 184.4
[M]+ 380.19821 194.9
[M]- 380.19931 194.9
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