CID 24768528

Tert-butyl 4-({[4-(but-2-yn-1-ylamino)phenyl]sulfonyl}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate

Structural Information

Molecular Formula
C22H31N3O6S
SMILES
CC#CCNC1=CC=C(C=C1)S(=O)(=O)CC2(CCN(CC2)C(=O)OC(C)(C)C)C(=O)NO
InChI
InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
InChIKey
RXFCFGLSOUOCEA-UHFFFAOYSA-N
Compound name
tert-butyl 4-[[4-(but-2-ynylamino)phenyl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

465.19336 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.20064 218.4
[M+Na]+ 488.18258 222.0
[M-H]- 464.18608 218.8
[M+NH4]+ 483.22718 224.6
[M+K]+ 504.15652 218.0
[M+H-H2O]+ 448.19062 205.2
[M+HCOO]- 510.19156 221.8
[M+CH3COO]- 524.20721 233.2
[M+Na-2H]- 486.16803 217.7
[M]+ 465.19281 213.2
[M]- 465.19391 213.2
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