CID 71712226

Refchem:919144

Structural Information

Molecular Formula
C27H36N4O5S
SMILES
CCS(=O)(=O)N1CCC(CC1)[C@@H](C)N2C(=C(C3=CC=CC=C32)C(=O)NCC4=C(C=C(NC4=O)C)OC)C
InChI
InChI=1S/C27H36N4O5S/c1-6-37(34,35)30-13-11-20(12-14-30)18(3)31-19(4)25(21-9-7-8-10-23(21)31)27(33)28-16-22-24(36-5)15-17(2)29-26(22)32/h7-10,15,18,20H,6,11-14,16H2,1-5H3,(H,28,33)(H,29,32)/t18-/m1/s1
InChIKey
LHGUZCKPFXXVPV-GOSISDBHSA-N
Compound name
1-[(1R)-1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

128
Patents

528.24066 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.247936 227.9
[M+Na]+ 551.229878 233.3
[M-H]- 527.233384 233.4
[M+NH4]+ 546.274483 231.8
[M+K]+ 567.203818 227.5
[M+H-H2O]+ 511.237920 218.6
[M+HCOO]- 573.238861 235.2
[M+CH3COO]- 587.254511 247.2
[M+Na-2H]- 549.215326 223.9
[M]+ 528.24011142 232.2
[M]- 528.24120858 232.2
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.