CID 504524

Nh(bzl)ser-met-nh-tbu

Structural Information

Molecular Formula
C19H31N3O3S
SMILES
CC(C)(C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NCC1=CC=CC=C1
InChI
InChI=1S/C19H31N3O3S/c1-19(2,3)22-18(25)15(10-11-26-4)21-17(24)16(13-23)20-12-14-8-6-5-7-9-14/h5-9,15-16,20,23H,10-13H2,1-4H3,(H,21,24)(H,22,25)/t15-,16-/m0/s1
InChIKey
SVXLZWMWIJQERT-HOTGVXAUSA-N
Compound name
(2S)-2-[[(2S)-2-(benzylamino)-3-hydroxypropanoyl]amino]-N-tert-butyl-4-methylsulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.20862 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.21590 194.3
[M+Na]+ 404.19784 193.7
[M-H]- 380.20134 194.4
[M+NH4]+ 399.24244 204.2
[M+K]+ 420.17178 190.6
[M+H-H2O]+ 364.20588 185.9
[M+HCOO]- 426.20682 206.9
[M+CH3COO]- 440.22247 223.9
[M+Na-2H]- 402.18329 192.2
[M]+ 381.20807 195.1
[M]- 381.20917 195.1
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.