CID 6437050

53817-54-2

Structural Information

Molecular Formula
C22H40O4
SMILES
CC(C)CCCCCCOC(=O)/C=C\C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C22H40O4/c1-19(2)13-9-5-7-11-17-25-21(23)15-16-22(24)26-18-12-8-6-10-14-20(3)4/h15-16,19-20H,5-14,17-18H2,1-4H3/b16-15-
InChIKey
CBWMVXMQKDYZDQ-NXVVXOECSA-N
Compound name
bis(7-methyloctyl) (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

107
Patents

368.29266 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.299936 200.9
[M+Na]+ 391.281878 201.7
[M-H]- 367.285384 198.7
[M+NH4]+ 386.326483 207.8
[M+K]+ 407.255818 199.4
[M+H-H2O]+ 351.289920 193.7
[M+HCOO]- 413.290861 209.4
[M+CH3COO]- 427.306511 221.4
[M+Na-2H]- 389.267326 194.7
[M]+ 368.29211142 209.2
[M]- 368.29320858 209.2
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

patents stripe