1h-naphtho[1',8a':5,6]pyrano[2,3-e]isoindole-1,3,11(2h,6h)-trione, 6a,7,8,9,9a,10,12,13-octahydro-5-hydroxy-6a,7,10,10-tetramethyl-, (6ar,7s,9as,13as)- (C23H27NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=C5C(=C4O3)C(=O)NC5=O)O)C)CCC(=O)C2(C)C

InChI

InChI=1S/C23H27NO5/c1-11-5-6-15-21(2,3)16(26)7-8-23(15)22(11,4)10-13-14(25)9-12-17(18(13)29-23)20(28)24-19(12)27/h9,11,15,25H,5-8,10H2,1-4H3,(H,24,27,28)/t11-,15-,22+,23-/m0/s1

InChIKey

UMCSFLSDDHCCSP-SXYICJMJSA-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-5,7,19-trione

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]+	398.19621	192.6
[M+Na]+	420.17815	201.6
[M-H]-	396.18165	196.4
[M+NH4]+	415.22275	211.4
[M+K]+	436.15209	196.4
[M+H-H2O]+	380.18619	185.3
[M+HCOO]-	442.18713	197.5
[M+CH3COO]-	456.20278	201.0
[M+Na-2H]-	418.16360	193.5
[M]+	397.18838	190.1
[M]-	397.18948	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.19621

192.6

[M+Na]+

420.17815

201.6

[M-H]-

396.18165

196.4

[M+NH4]+

415.22275

211.4

[M+K]+

436.15209

196.4

[M+H-H2O]+

380.18619

185.3

[M+HCOO]-

442.18713

197.5

[M+CH3COO]-

456.20278

201.0

[M+Na-2H]-

418.16360

193.5

[M]+

397.18838

190.1

[M]-

397.18948

190.1

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-1,3,11(2h,6h)-trione, 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