PubChemLite - 21030-81-9 (C24H27NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23CC(=O)CC[C@]2([C@H]1CC4=C3C(=C(C=C4)OC)OC5=CC=CC=C5)O

InChI

InChI=1S/C24H27NO4/c1-25-13-12-23-15-17(26)10-11-24(23,27)20(25)14-16-8-9-19(28-2)22(21(16)23)29-18-6-4-3-5-7-18/h3-9,20,27H,10-15H2,1-2H3/t20-,23-,24-/m1/s1

InChIKey

OPKPRGDJBUTJEZ-AGILITTLSA-N

Compound name

(1R,9R,10S)-10-hydroxy-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-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]+	394.20128	196.4
[M+Na]+	416.18322	202.1
[M-H]-	392.18672	201.8
[M+NH4]+	411.22782	211.4
[M+K]+	432.15716	196.9
[M+H-H2O]+	376.19126	184.5
[M+HCOO]-	438.19220	205.9
[M+CH3COO]-	452.20785	204.0
[M+Na-2H]-	414.16867	199.6
[M]+	393.19345	193.4
[M]-	393.19455	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.20128

196.4

[M+Na]+

416.18322

202.1

[M-H]-

392.18672

201.8

[M+NH4]+

411.22782

211.4

[M+K]+

432.15716

196.9

[M+H-H2O]+

376.19126

184.5

[M+HCOO]-

438.19220

205.9

[M+CH3COO]-

452.20785

204.0

[M+Na-2H]-

414.16867

199.6

[M]+

393.19345

193.4

[M]-

393.19455

193.4

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

21030-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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