CID 171120310

Graminoxin b1

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCC/C=C\CC(CCCCCCCC(=O)O)C(=O)O
InChI
InChI=1S/C18H32O4/c1-2-3-4-5-7-10-13-16(18(21)22)14-11-8-6-9-12-15-17(19)20/h7,10,16H,2-6,8-9,11-15H2,1H3,(H,19,20)(H,21,22)/b10-7-
InChIKey
QWYXAGPNIVDAAW-YFHOEESVSA-N
Compound name
2-[(Z)-oct-2-enyl]decanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.23007 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 183.2
[M+Na]+ 335.21929 184.7
[M-H]- 311.22279 178.6
[M+NH4]+ 330.26389 196.1
[M+K]+ 351.19323 181.1
[M+H-H2O]+ 295.22733 176.7
[M+HCOO]- 357.22827 198.5
[M+CH3COO]- 371.24392 205.1
[M+Na-2H]- 333.20474 179.1
[M]+ 312.22952 186.8
[M]- 312.23062 186.8
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.