CID 66687139

1,2,3-propanetricarboxamide, n1,n2,n3-tris(2-methylcyclohexyl)-

Structural Information

Molecular Formula
C27H47N3O3
SMILES
CC1CCCCC1NC(=O)CC(CC(=O)NC2CCCCC2C)C(=O)NC3CCCCC3C
InChI
InChI=1S/C27H47N3O3/c1-18-10-4-7-13-22(18)28-25(31)16-21(27(33)30-24-15-9-6-12-20(24)3)17-26(32)29-23-14-8-5-11-19(23)2/h18-24H,4-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChIKey
NWDVCUXGELFJOC-UHFFFAOYSA-N
Compound name
1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

833
Patents

461.36176 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.36904 216.4
[M+Na]+ 484.35098 209.3
[M-H]- 460.35448 221.1
[M+NH4]+ 479.39558 222.3
[M+K]+ 500.32492 206.6
[M+H-H2O]+ 444.35902 206.5
[M+HCOO]- 506.35996 224.8
[M+CH3COO]- 520.37561 244.9
[M+Na-2H]- 482.33643 206.7
[M]+ 461.36121 203.2
[M]- 461.36231 203.2
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