PubChemLite - 13-desoxypaxilline (C27H33NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1

InChIKey

GYSZYWSJZCKCBD-LXGUAGHKSA-N

Compound name

(1S,2S,5S,7R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-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]+	420.25331	202.9
[M+Na]+	442.23525	213.7
[M+NH4]+	437.27985	214.5
[M+K]+	458.20919	206.5
[M-H]-	418.23875	206.1
[M+Na-2H]-	440.22070	203.5
[M]+	419.24548	205.7
[M]-	419.24658	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.25331

202.9

[M+Na]+

442.23525

213.7

[M+NH4]+

437.27985

214.5

[M+K]+

458.20919

206.5

[M-H]-

418.23875

206.1

[M+Na-2H]-

440.22070

203.5

[M]+

419.24548

205.7

[M]-

419.24658

205.7

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

13-desoxypaxilline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe