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
1
Annotation Hits

0
References

102
Patents

368.29266 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.29994 200.9
[M+Na]+ 391.28188 201.7
[M-H]- 367.28538 198.7
[M+NH4]+ 386.32648 207.8
[M+K]+ 407.25582 199.4
[M+H-H2O]+ 351.28992 193.7
[M+HCOO]- 413.29086 209.4
[M+CH3COO]- 427.30651 221.4
[M+Na-2H]- 389.26733 194.7
[M]+ 368.29211 209.2
[M]- 368.29321 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