PubChemLite - Terpendole f (C28H39NO4)

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)CO

InChI

InChI=1S/C28H39NO4/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/h5-8,16,20-23,29-32H,9-15H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1

InChIKey

WJKJBBVBVFTCQK-KYYKPQATSA-N

Compound name

(1S,2S,5S,7S,9R,10S,11R,14S)-10-(hydroxymethyl)-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-tetraen-9-ol

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]+	454.29518	209.7
[M+Na]+	476.27712	217.7
[M+NH4]+	471.32172	221.4
[M+K]+	492.25106	210.1
[M-H]-	452.28062	211.4
[M+Na-2H]-	474.26257	209.5
[M]+	453.28735	211.7
[M]-	453.28845	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.29518

209.7

[M+Na]+

476.27712

217.7

[M+NH4]+

471.32172

221.4

[M+K]+

492.25106

210.1

[M-H]-

452.28062

211.4

[M+Na-2H]-

474.26257

209.5

[M]+

453.28735

211.7

[M]-

453.28845

211.7

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

Terpendole f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe