CID 9851116

233277-99-1

Structural Information

Molecular Formula
C32H38N4O4S
SMILES
CN1CCN(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC3=CC=CC=C3)/C=C/S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1
InChIKey
RHJLQMVZXQKJKB-FPHSVDBKSA-N
Compound name
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

57
References

139
Patents

574.26135 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.26863 234.5
[M+Na]+ 597.25057 231.5
[M-H]- 573.25407 240.9
[M+NH4]+ 592.29517 232.9
[M+K]+ 613.22451 225.2
[M+H-H2O]+ 557.25861 221.8
[M+HCOO]- 619.25955 241.6
[M+CH3COO]- 633.27520 253.9
[M+Na-2H]- 595.23602 233.0
[M]+ 574.26080 231.1
[M]- 574.26190 231.1
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

patents stripe