PubChemLite - Terpendole g (C28H37NO4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@]([C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)([C@@H](C[C@H](O3)C(C)(C)O)O)C=O

InChI

InChI=1S/C28H37NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,15-16,20-23,29,31-32H,9-14H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1

InChIKey

BKWWGNDKMSPYIS-KYYKPQATSA-N

Compound name

(1S,2S,5S,7S,9R,10S,11R,14S)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraene-10-carbaldehyde

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]+	452.27953	212.7
[M+Na]+	474.26147	219.7
[M-H]-	450.26497	214.9
[M+NH4]+	469.30607	231.3
[M+K]+	490.23541	212.6
[M+H-H2O]+	434.26951	205.7
[M+HCOO]-	496.27045	213.9
[M+CH3COO]-	510.28610	218.8
[M+Na-2H]-	472.24692	213.3
[M]+	451.27170	209.7
[M]-	451.27280	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.27953

212.7

[M+Na]+

474.26147

219.7

[M-H]-

450.26497

214.9

[M+NH4]+

469.30607

231.3

[M+K]+

490.23541

212.6

[M+H-H2O]+

434.26951

205.7

[M+HCOO]-

496.27045

213.9

[M+CH3COO]-

510.28610

218.8

[M+Na-2H]-

472.24692

213.3

[M]+

451.27170

209.7

[M]-

451.27280

209.7

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

Terpendole g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe