CID 91695412

Ijmswlbtoxyccd-islyrvaysa-n

Structural Information

Molecular Formula
C23H42O4
SMILES
CCCCCCCCCCCOC(=O)/C=C/C(=O)OCC(CC)CCCC
InChI
InChI=1S/C23H42O4/c1-4-7-9-10-11-12-13-14-15-19-26-22(24)17-18-23(25)27-20-21(6-3)16-8-5-2/h17-18,21H,4-16,19-20H2,1-3H3/b18-17+
InChIKey
IJMSWLBTOXYCCD-ISLYRVAYSA-N
Compound name
4-O-(2-ethylhexyl) 1-O-undecyl (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.30832 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.315596 205.2
[M+Na]+ 405.297538 205.8
[M-H]- 381.301044 202.6
[M+NH4]+ 400.342143 210.3
[M+K]+ 421.271478 202.7
[M+H-H2O]+ 365.305580 197.6
[M+HCOO]- 427.306521 215.5
[M+CH3COO]- 441.322171 223.5
[M+Na-2H]- 403.282986 199.7
[M]+ 382.30777142 214.5
[M]- 382.30886858 214.5
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.