CID 92042830

Tegomil fumarate

Structural Information

Molecular Formula
C18H26O11
SMILES
COC(=O)/C=C/C(=O)OCCOCCOCCOCCOC(=O)/C=C/C(=O)OC
InChI
InChI=1S/C18H26O11/c1-23-15(19)3-5-17(21)28-13-11-26-9-7-25-8-10-27-12-14-29-18(22)6-4-16(20)24-2/h3-6H,7-14H2,1-2H3/b5-3+,6-4+
InChIKey
XBRIIHOHDRTZMQ-GGWOSOGESA-N
Compound name
4-O-[2-[2-[2-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

418.14752 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15480 205.4
[M+Na]+ 441.13674 213.8
[M-H]- 417.14024 207.1
[M+NH4]+ 436.18134 217.6
[M+K]+ 457.11068 206.1
[M+H-H2O]+ 401.14478 210.5
[M+HCOO]- 463.14572 217.1
[M+CH3COO]- 477.16137 219.6
[M+Na-2H]- 439.12219 197.7
[M]+ 418.14697 207.6
[M]- 418.14807 207.6
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