CID 56843330

Wx 671

Structural Information

Molecular Formula
C32H47N5O6S
SMILES
CCOC(=O)N1CCN(CC1)C(=O)[C@H](CC2=CC(=CC=C2)/C=N/NO)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)29(17-24-10-9-11-25(16-24)20-33-35-40)34-44(41,42)30-27(22(4)5)18-26(21(2)3)19-28(30)23(6)7/h9-11,16,18-23,29,34-35,40H,8,12-15,17H2,1-7H3/b33-20+/t29-/m0/s1
InChIKey
CYCFEEXTLQGJEL-XEOXDSMQSA-N
Compound name
ethyl 4-[(2S)-3-[3-[(E)-(hydroxyhydrazinylidene)methyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

354
Patents

629.3247 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.33198 247.5
[M+Na]+ 652.31392 244.3
[M-H]- 628.31742 251.9
[M+NH4]+ 647.35852 244.7
[M+K]+ 668.28786 242.3
[M+H-H2O]+ 612.32196 236.7
[M+HCOO]- 674.32290 252.6
[M+CH3COO]- 688.33855 274.6
[M+Na-2H]- 650.29937 241.1
[M]+ 629.32415 249.7
[M]- 629.32525 249.7
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.