PubChemLite - Lilly 53857 (C23H32N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=C2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4

InChI

InChI=1S/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3/t14?,15?,17-,19-,21-/m1/s1

InChIKey

JQYLIGHHVGCTPR-LYRPIDSHSA-N

Compound name

3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	385.24858	197.0
[M+Na]+	407.23052	201.4
[M-H]-	383.23402	197.6
[M+NH4]+	402.27512	210.4
[M+K]+	423.20446	197.4
[M+H-H2O]+	367.23856	189.2
[M+HCOO]-	429.23950	204.7
[M+CH3COO]-	443.25515	225.4
[M+Na-2H]-	405.21597	193.0
[M]+	384.24075	198.3
[M]-	384.24185	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.24858

197.0

[M+Na]+

407.23052

201.4

[M-H]-

383.23402

197.6

[M+NH4]+

402.27512

210.4

[M+K]+

423.20446

197.4

[M+H-H2O]+

367.23856

189.2

[M+HCOO]-

429.23950

204.7

[M+CH3COO]-

443.25515

225.4

[M+Na-2H]-

405.21597

193.0

[M]+

384.24075

198.3

[M]-

384.24185

198.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Lilly 53857

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe