CID 46937102

N-[(1s)-1-{1-[(1r,3e)-1-acetylpent-3-en-1-yl]-1h-1,2,3-triazol-4-yl}-1,2-dimethylpropyl]benzamide

Structural Information

Molecular Formula
C21H28N4O2
SMILES
C/C=C/C[C@H](C(=O)C)N1C=C(N=N1)[C@](C)(C(C)C)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
InChIKey
OEHUTYXPQSSKAK-RVLLMHTFSA-N
Compound name
N-[(2S)-3-methyl-2-[1-[(E,3R)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

368.22122 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22850 192.4
[M+Na]+ 391.21044 195.9
[M-H]- 367.21394 194.7
[M+NH4]+ 386.25504 201.6
[M+K]+ 407.18438 192.2
[M+H-H2O]+ 351.21848 182.6
[M+HCOO]- 413.21942 207.8
[M+CH3COO]- 427.23507 220.8
[M+Na-2H]- 389.19589 190.8
[M]+ 368.22067 193.6
[M]- 368.22177 193.6
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

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