PubChemLite - 1h-naphtho[1',8a':5,6]pyrano[2,3-e]isoindole-3,11(2h,6h)-dione, 6a,7,8,9,9a,10,12,13-octahydro-5-hydroxy-6a,7,10,10-tetramethyl-, (6ar,7s,9as,13as)- (C23H29NO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=C5C(=C4O3)CNC5=O)O)C)CCC(=O)C2(C)C

InChI

InChI=1S/C23H29NO4/c1-12-5-6-17-21(2,3)18(26)7-8-23(17)22(12,4)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17,25H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,22+,23-/m0/s1

InChIKey

BPJMNRWROBHUBK-KBTNCMFCSA-N

Compound name

(1S,13R,14S,17S)-10-hydroxy-13,14,18,18-tetramethyl-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-7,19-dione

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	200.0
[M-H]-	382.20238	195.3
[M+NH4]+	401.24348	211.1
[M+K]+	422.17282	194.3
[M+H-H2O]+	366.20692	184.0
[M+HCOO]-	428.20786	196.5
[M+CH3COO]-	442.22351	199.9
[M+Na-2H]-	404.18433	192.6
[M]+	383.20911	187.9
[M]-	383.21021	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.21694

191.8

[M+Na]+

406.19888

200.0

[M-H]-

382.20238

195.3

[M+NH4]+

401.24348

211.1

[M+K]+

422.17282

194.3

[M+H-H2O]+

366.20692

184.0

[M+HCOO]-

428.20786

196.5

[M+CH3COO]-

442.22351

199.9

[M+Na-2H]-

404.18433

192.6

[M]+

383.20911

187.9

[M]-

383.21021

187.9

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

1h-naphtho[1',8a':5,6]pyrano[2,3-e]isoindole-3,11(2h,6h)-dione, 6a,7,8,9,9a,10,12,13-octahydro-5-hydroxy-6a,7,10,10-tetramethyl-, (6ar,7s,9as,13as)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe