PubChemLite - 9h-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6ar,11as,11br)- (C20H20N2O3)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O

InChI

InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1

InChIKey

SZINUGQCTHLQAZ-DQYPLSBCSA-N

Compound name

(2R,3S,9R)-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one

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]+	337.15468	180.8
[M+Na]+	359.13662	192.0
[M-H]-	335.14012	184.1
[M+NH4]+	354.18122	202.8
[M+K]+	375.11056	185.3
[M+H-H2O]+	319.14466	176.2
[M+HCOO]-	381.14560	194.2
[M+CH3COO]-	395.16125	191.6
[M+Na-2H]-	357.12207	178.9
[M]+	336.14685	183.9
[M]-	336.14795	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.15468

180.8

[M+Na]+

359.13662

192.0

[M-H]-

335.14012

184.1

[M+NH4]+

354.18122

202.8

[M+K]+

375.11056

185.3

[M+H-H2O]+

319.14466

176.2

[M+HCOO]-

381.14560

194.2

[M+CH3COO]-

395.16125

191.6

[M+Na-2H]-

357.12207

178.9

[M]+

336.14685

183.9

[M]-

336.14795

183.9

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

9h-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one, 10-acetyl-2,6,6a,7,11a,11b-hexahydro-11-hydroxy-7,7-dimethyl-, (6ar,11as,11br)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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