CID 504763

N(bzl)2hse-met-nh-tbu

Structural Information

Molecular Formula
C27H39N3O3S
SMILES
CC(C)(C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCO)N(CC1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C27H39N3O3S/c1-27(2,3)29-25(32)23(16-18-34-4)28-26(33)24(15-17-31)30(19-21-11-7-5-8-12-21)20-22-13-9-6-10-14-22/h5-14,23-24,31H,15-20H2,1-4H3,(H,28,33)(H,29,32)/t23-,24-/m0/s1
InChIKey
HGJFZWDDULRSEP-ZEQRLZLVSA-N
Compound name
(2S)-N-[(2S)-1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-(dibenzylamino)-4-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.2712 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.27848 221.8
[M+Na]+ 508.26042 219.0
[M-H]- 484.26392 225.5
[M+NH4]+ 503.30502 227.5
[M+K]+ 524.23436 215.6
[M+H-H2O]+ 468.26846 211.6
[M+HCOO]- 530.26940 233.8
[M+CH3COO]- 544.28505 246.2
[M+Na-2H]- 506.24587 218.6
[M]+ 485.27065 224.3
[M]- 485.27175 224.3
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.