CID 504759

Nh(bzl)hse-met-nh-tbu

Structural Information

Molecular Formula
C20H33N3O3S
SMILES
CC(C)(C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCO)NCC1=CC=CC=C1
InChI
InChI=1S/C20H33N3O3S/c1-20(2,3)23-19(26)17(11-13-27-4)22-18(25)16(10-12-24)21-14-15-8-6-5-7-9-15/h5-9,16-17,21,24H,10-14H2,1-4H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1
InChIKey
BXYAPSSBEVXYHP-IRXDYDNUSA-N
Compound name
(2S)-2-(benzylamino)-N-[(2S)-1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.22427 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.23155 198.5
[M+Na]+ 418.21349 197.4
[M-H]- 394.21699 198.4
[M+NH4]+ 413.25809 207.8
[M+K]+ 434.18743 194.2
[M+H-H2O]+ 378.22153 190.0
[M+HCOO]- 440.22247 210.8
[M+CH3COO]- 454.23812 226.8
[M+Na-2H]- 416.19894 196.0
[M]+ 395.22372 199.7
[M]- 395.22482 199.7
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

No patent data available for this compound.