CID 11653592

857904-02-0

Structural Information

Molecular Formula
C20H26N4O3
SMILES
CC(C)(C)[C@@H](C(=O)NNCC1=CC=C(C=C1)C2=CC=CC=N2)NC(=O)OC
InChI
InChI=1S/C20H26N4O3/c1-20(2,3)17(23-19(26)27-4)18(25)24-22-13-14-8-10-15(11-9-14)16-7-5-6-12-21-16/h5-12,17,22H,13H2,1-4H3,(H,23,26)(H,24,25)/t17-/m1/s1
InChIKey
ZQCYFRRVVVAWHJ-QGZVFWFLSA-N
Compound name
methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

10
Patents

370.2005 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.20778 190.1
[M+Na]+ 393.18972 192.4
[M-H]- 369.19322 194.8
[M+NH4]+ 388.23432 199.5
[M+K]+ 409.16366 190.0
[M+H-H2O]+ 353.19776 180.4
[M+HCOO]- 415.19870 210.7
[M+CH3COO]- 429.21435 224.0
[M+Na-2H]- 391.17517 193.4
[M]+ 370.19995 190.2
[M]- 370.20105 190.2
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