CID 3086652

Zankiren

Structural Information

Molecular Formula
C35H55N5O6S2
SMILES
CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CSC=N2)NC(=O)[C@H](CC3=CC=CC=C3)CS(=O)(=O)N4CCN(CC4)C)O)O
InChI
InChI=1S/C35H55N5O6S2/c1-25(2)18-32(41)33(42)30(20-27-12-8-5-9-13-27)37-35(44)31(21-29-22-47-24-36-29)38-34(43)28(19-26-10-6-4-7-11-26)23-48(45,46)40-16-14-39(3)15-17-40/h4,6-7,10-11,22,24-25,27-28,30-33,41-42H,5,8-9,12-21,23H2,1-3H3,(H,37,44)(H,38,43)/t28-,30+,31+,32+,33-/m1/s1
InChIKey
YFDSDRDMDDGDFC-HOQQKOLYSA-N
Compound name
(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

1630
Patents

705.3594 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.36668 246.3
[M+Na]+ 728.34862 235.6
[M-H]- 704.35212 247.0
[M+NH4]+ 723.39322 238.9
[M+K]+ 744.32256 233.5
[M+H-H2O]+ 688.35666 238.2
[M+HCOO]- 750.35760 237.4
[M+CH3COO]- 764.37325 273.5
[M+Na-2H]- 726.33407 239.4
[M]+ 705.35885 241.6
[M]- 705.35995 241.6
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

patents stripe