CID 6479818

Benzyl n-((1s)-2-{[(1s,2e)-1-(3-amino-3-oxopropyl)-3-(phenylsulfonyl)-2-propenyl}amino}-1-benzyl-2-oxoethyl)carbamate

Structural Information

Molecular Formula
C29H31N3O6S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC(CCC(=O)N)/C=C/S(=O)(=O)C2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C29H31N3O6S/c30-27(33)17-16-24(18-19-39(36,37)25-14-8-3-9-15-25)31-28(34)26(20-22-10-4-1-5-11-22)32-29(35)38-21-23-12-6-2-7-13-23/h1-15,18-19,24,26H,16-17,20-21H2,(H2,30,33)(H,31,34)(H,32,35)/b19-18+/t24?,26-/m0/s1
InChIKey
KVVSAASHRNEHPB-ZKKGZLAZSA-N
Compound name
benzyl N-[(2S)-1-[[(E)-6-amino-1-(benzenesulfonyl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.19336 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.20064 229.9
[M+Na]+ 572.18258 227.5
[M-H]- 548.18608 236.1
[M+NH4]+ 567.22718 231.4
[M+K]+ 588.15652 223.4
[M+H-H2O]+ 532.19062 218.6
[M+HCOO]- 594.19156 243.2
[M+CH3COO]- 608.20721 250.9
[M+Na-2H]- 570.16803 228.9
[M]+ 549.19281 230.6
[M]- 549.19391 230.6
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

No patent data available for this compound.