PubChemLite - 119302-19-1 (C23H37NO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCC4)CC[C@@H]5[C@@]3(C[C@@H]6[C@H](C5)O6)C

InChI

InChI=1S/C23H37NO2/c1-22-8-7-16-15(6-5-14-11-19-20(26-19)13-23(14,16)2)17(22)12-18(21(22)25)24-9-3-4-10-24/h14-21,25H,3-13H2,1-2H3/t14-,15+,16-,17-,18-,19-,20+,21-,22-,23-/m0/s1

InChIKey

OPYVYACKKDTREB-NXECLLCESA-N

Compound name

(1S,2S,4R,6S,8S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-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]+	360.28972	189.8
[M+Na]+	382.27166	195.2
[M-H]-	358.27516	195.4
[M+NH4]+	377.31626	205.2
[M+K]+	398.24560	190.0
[M+H-H2O]+	342.27970	183.4
[M+HCOO]-	404.28064	192.1
[M+CH3COO]-	418.29629	196.6
[M+Na-2H]-	380.25711	185.7
[M]+	359.28189	184.1
[M]-	359.28299	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.28972

189.8

[M+Na]+

382.27166

195.2

[M-H]-

358.27516

195.4

[M+NH4]+

377.31626

205.2

[M+K]+

398.24560

190.0

[M+H-H2O]+

342.27970

183.4

[M+HCOO]-

404.28064

192.1

[M+CH3COO]-

418.29629

196.6

[M+Na-2H]-

380.25711

185.7

[M]+

359.28189

184.1

[M]-

359.28299

184.1

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

119302-19-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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