CID 3051755

67814-71-5

Structural Information

Molecular Formula
C25H47NO4
SMILES
CCCCCCCCCCCCOCCCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)O
InChI
InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-19-30-20-15-18-26-22(27)21-16-17-25(4,23(28)29)24(21,2)3/h21H,5-20H2,1-4H3,(H,26,27)(H,28,29)/t21-,25+/m1/s1
InChIKey
QWWQYVSPQDWWTP-BWKNWUBXSA-N
Compound name
(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.3505 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.35778 209.5
[M+Na]+ 448.33972 210.2
[M-H]- 424.34322 209.1
[M+NH4]+ 443.38432 224.4
[M+K]+ 464.31366 206.7
[M+H-H2O]+ 408.34776 204.3
[M+HCOO]- 470.34870 225.2
[M+CH3COO]- 484.36435 231.0
[M+Na-2H]- 446.32517 205.0
[M]+ 425.34995 214.9
[M]- 425.35105 214.9
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.