CID 11352968

851039-24-2

Structural Information

Molecular Formula
C35H57NO2
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC2=C(C=CC(=C2)CCC(CO)(CO)N)CCCCCCCC
InChI
InChI=1S/C35H57NO2/c1-3-5-7-9-11-13-15-30-17-19-31(20-18-30)21-24-34-27-32(25-26-35(36,28-37)29-38)22-23-33(34)16-14-12-10-8-6-4-2/h17-20,22-23,27,37-38H,3-16,21,24-26,28-29,36H2,1-2H3
InChIKey
YRSXESKDUWORBC-UHFFFAOYSA-N
Compound name
2-amino-2-[2-[4-octyl-3-[2-(4-octylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

523.4389 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.44618 243.4
[M+Na]+ 546.42812 241.8
[M-H]- 522.43162 243.4
[M+NH4]+ 541.47272 247.5
[M+K]+ 562.40206 233.1
[M+H-H2O]+ 506.43616 232.8
[M+HCOO]- 568.43710 256.5
[M+CH3COO]- 582.45275 251.5
[M+Na-2H]- 544.41357 237.6
[M]+ 523.43835 247.7
[M]- 523.43945 247.7
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