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
2
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]+ 419.154796 205.4
[M+Na]+ 441.136738 213.8
[M-H]- 417.140244 207.1
[M+NH4]+ 436.181343 217.6
[M+K]+ 457.110678 206.1
[M+H-H2O]+ 401.144780 210.5
[M+HCOO]- 463.145721 217.1
[M+CH3COO]- 477.161371 219.6
[M+Na-2H]- 439.122186 197.7
[M]+ 418.14697142 207.6
[M]- 418.14806858 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