CID 135421197

Pac-1

Structural Information

Molecular Formula
C23H28N4O2
SMILES
C=CCC1=C(C(=CC=C1)/C=N/NC(=O)CN2CCN(CC2)CC3=CC=CC=C3)O
InChI
InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
InChIKey
YQNRVGJCPCNMKT-LFVJCYFKSA-N
Compound name
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

2
Patents

392.22122 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.22850 197.3
[M+Na]+ 415.21044 199.6
[M-H]- 391.21394 202.6
[M+NH4]+ 410.25504 204.3
[M+K]+ 431.18438 193.1
[M+H-H2O]+ 375.21848 185.2
[M+HCOO]- 437.21942 214.9
[M+CH3COO]- 451.23507 226.2
[M+Na-2H]- 413.19589 198.1
[M]+ 392.22067 193.2
[M]- 392.22177 193.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe