CID 9851116

K777

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

222
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.