CID 48627

66967-66-6

Structural Information

Molecular Formula
C38H74N2O4
SMILES
CC1CCCC(C1CCC(C)[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C
InChI
InChI=1S/C38H74N2O4/c1-29-15-13-23-37(5,6)33(29)19-17-31(3)39(9,10)25-27-43-35(41)21-22-36(42)44-28-26-40(11,12)32(4)18-20-34-30(2)16-14-24-38(34,7)8/h29-34H,13-28H2,1-12H3/q+2
InChIKey
SNQGGKXPVFHDCF-UHFFFAOYSA-N
Compound name
2-[4-[2-[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.5649 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.57218 270.3
[M+Na]+ 645.55412 280.1
[M-H]- 621.55762 273.0
[M+NH4]+ 640.59872 281.0
[M+K]+ 661.52806 277.2
[M+H-H2O]+ 605.56216 261.9
[M+HCOO]- 667.56310 288.5
[M+CH3COO]- 681.57875 266.7
[M+Na-2H]- 643.53957 257.5
[M]+ 622.56435 268.4
[M]- 622.56545 268.4
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.