PubChemLite - 13649-88-2 (C23H29NO4)

Structural Information

Molecular Formula

SMILES

CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)C

InChI

InChI=1S/C23H29NO4/c1-12(25)23-19(28-13(2)24-23)10-17-16-6-5-14-9-15(26)7-8-21(14,3)20(16)18(27)11-22(17,23)4/h7-9,16-20,27H,5-6,10-11H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-,23+/m0/s1

InChIKey

WQUXBQVUVGNOKK-AAZVSSJSSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12S,13R)-8-acetyl-11-hydroxy-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-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]+	384.21694	191.8
[M+Na]+	406.19888	200.3
[M-H]-	382.20238	196.2
[M+NH4]+	401.24348	213.8
[M+K]+	422.17282	195.2
[M+H-H2O]+	366.20692	185.8
[M+HCOO]-	428.20786	199.1
[M+CH3COO]-	442.22351	200.9
[M+Na-2H]-	404.18433	191.2
[M]+	383.20911	190.9
[M]-	383.21021	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.21694

191.8

[M+Na]+

406.19888

200.3

[M-H]-

382.20238

196.2

[M+NH4]+

401.24348

213.8

[M+K]+

422.17282

195.2

[M+H-H2O]+

366.20692

185.8

[M+HCOO]-

428.20786

199.1

[M+CH3COO]-

442.22351

200.9

[M+Na-2H]-

404.18433

191.2

[M]+

383.20911

190.9

[M]-

383.21021

190.9

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

13649-88-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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