CID 112141

Einecs 273-900-6

Structural Information

Molecular Formula
C22H37NO7
SMILES
CCC(CO)(COC(=O)CCCCCN)COC(=O)C1C2CC(C(C2)C1C(=O)O)C
InChI
InChI=1S/C22H37NO7/c1-3-22(11-24,12-29-17(25)7-5-4-6-8-23)13-30-21(28)18-15-9-14(2)16(10-15)19(18)20(26)27/h14-16,18-19,24H,3-13,23H2,1-2H3,(H,26,27)
InChIKey
OSUIYPNGJIVLBX-UHFFFAOYSA-N
Compound name
3-[2-(6-aminohexanoyloxymethyl)-2-(hydroxymethyl)butoxy]carbonyl-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.257 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.26428 207.0
[M+Na]+ 450.24622 207.2
[M-H]- 426.24972 204.8
[M+NH4]+ 445.29082 219.7
[M+K]+ 466.22016 205.5
[M+H-H2O]+ 410.25426 202.7
[M+HCOO]- 472.25520 218.2
[M+CH3COO]- 486.27085 227.2
[M+Na-2H]- 448.23167 201.1
[M]+ 427.25645 210.4
[M]- 427.25755 210.4
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.