CID 5748737

N-heptanoyl-n',n'-di-sec-butyl-p-phenylenediamine

Structural Information

Molecular Formula
C21H36N2O
SMILES
CCCCCCC(=O)NC1=CC=C(C=C1)N([C@H](C)CC)[C@H](C)CC
InChI
InChI=1S/C21H36N2O/c1-6-9-10-11-12-21(24)22-19-13-15-20(16-14-19)23(17(4)7-2)18(5)8-3/h13-18H,6-12H2,1-5H3,(H,22,24)/t17-,18-/m1/s1
InChIKey
XCUBRVVJLABQLN-QZTJIDSGSA-N
Compound name
N-[4-[bis[(2R)-butan-2-yl]amino]phenyl]heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.28278 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.29006 190.8
[M+Na]+ 355.27200 192.0
[M-H]- 331.27550 194.0
[M+NH4]+ 350.31660 204.6
[M+K]+ 371.24594 189.9
[M+H-H2O]+ 315.28004 182.3
[M+HCOO]- 377.28098 211.2
[M+CH3COO]- 391.29663 224.8
[M+Na-2H]- 353.25745 187.8
[M]+ 332.28223 193.9
[M]- 332.28333 193.9
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.