CID 21118396

Maleic acid bis-(3,5,5-trimethyl-hexyl) ester

Structural Information

Molecular Formula
C22H40O4
SMILES
CC(CCOC(=O)/C=C\C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C22H40O4/c1-17(15-21(3,4)5)11-13-25-19(23)9-10-20(24)26-14-12-18(2)16-22(6,7)8/h9-10,17-18H,11-16H2,1-8H3/b10-9-
InChIKey
ZVGNLPOWWIWPER-KTKRTIGZSA-N
Compound name
bis(3,5,5-trimethylhexyl) (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

368.29266 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.299936 196.0
[M+Na]+ 391.281878 198.0
[M-H]- 367.285384 193.6
[M+NH4]+ 386.326483 203.8
[M+K]+ 407.255818 196.9
[M+H-H2O]+ 351.289920 190.7
[M+HCOO]- 413.290861 204.6
[M+CH3COO]- 427.306511 220.8
[M+Na-2H]- 389.267326 192.5
[M]+ 368.29211142 203.4
[M]- 368.29320858 203.4
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