Schembl1650527 (C22H31NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC45[C@@]3(C[C@H](C(=O)[C@]4(O5)C)C#N)C

InChI

InChI=1S/C22H31NO3/c1-18-8-6-16-14(15(18)7-9-20(18,3)25)5-10-22-19(16,2)11-13(12-23)17(24)21(22,4)26-22/h13-16,25H,5-11H2,1-4H3/t13-,14-,15-,16-,18-,19+,20-,21+,22?/m0/s1

InChIKey

VOPNDTFUMCWVME-WSEXDDBFSA-N

Compound name

(1S,2R,4S,6S,11S,12S,15S,16S)-15-hydroxy-2,6,15,16-tetramethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-4-carbonitrile

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]+	358.237676	180.2
[M+Na]+	380.219618	198.5
[M-H]-	356.223124	188.1
[M+NH4]+	375.264223	201.2
[M+K]+	396.193558	185.6
[M+H-H2O]+	340.227660	173.7
[M+HCOO]-	402.228601	185.2
[M+CH3COO]-	416.244251	190.6
[M+Na-2H]-	378.205066	185.8
[M]+	357.22985142	179.0
[M]-	357.23094858	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.237676

180.2

[M+Na]+

380.219618

198.5

[M-H]-

356.223124

188.1

[M+NH4]+

375.264223

201.2

[M+K]+

396.193558

185.6

[M+H-H2O]+

340.227660

173.7

[M+HCOO]-

402.228601

185.2

[M+CH3COO]-

416.244251

190.6

[M+Na-2H]-

378.205066

185.8

[M]+

357.22985142

179.0

[M]-

357.23094858

179.0

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

Schembl1650527

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe