CID 100951597

Pmid27998201-compound-19

Structural Information

Molecular Formula
C30H33BrN2O6S
SMILES
CC(C)C[C@@H](/C=C/S(=O)(=O)OC1=CC=C(C=C1)Br)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C30H33BrN2O6S/c1-22(2)19-26(17-18-40(36,37)39-27-15-13-25(31)14-16-27)32-29(34)28(20-23-9-5-3-6-10-23)33-30(35)38-21-24-11-7-4-8-12-24/h3-18,22,26,28H,19-21H2,1-2H3,(H,32,34)(H,33,35)/b18-17+/t26-,28+/m1/s1
InChIKey
FMZWJWZKFKZMSS-FMPLDUIVSA-N
Compound name
(4-bromophenyl) (E,3S)-5-methyl-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-1-ene-1-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

628.12427 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.13155 217.0
[M+Na]+ 651.11349 215.8
[M+NH4]+ 646.15809 216.7
[M+K]+ 667.08743 216.2
[M-H]- 627.11699 218.3
[M+Na-2H]- 649.09894 220.7
[M]+ 628.12372 216.0
[M]- 628.12482 216.0
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

patents stripe