CID 500107

Nsc645996

Structural Information

Molecular Formula
C21H32O4
SMILES
CC(C)C12CCC3(C(=C1)CCC4C3(CCCC4(C)C(=O)OC)C)OO2
InChI
InChI=1S/C21H32O4/c1-14(2)20-11-12-21(25-24-20)15(13-20)7-8-16-18(3,17(22)23-5)9-6-10-19(16,21)4/h13-14,16H,6-12H2,1-5H3
InChIKey
DGDPHTZXZIFFEV-UHFFFAOYSA-N
Compound name
methyl 2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 180.3
[M+Na]+ 371.21929 183.2
[M-H]- 347.22279 179.9
[M+NH4]+ 366.26389 202.8
[M+K]+ 387.19323 182.7
[M+H-H2O]+ 331.22733 170.6
[M+HCOO]- 393.22827 180.4
[M+CH3COO]- 407.24392 187.3
[M+Na-2H]- 369.20474 188.4
[M]+ 348.22952 182.0
[M]- 348.23062 182.0
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.