PubChemLite - 101318-98-3 (C22H31NO4)

Structural Information

Molecular Formula

SMILES

CCCCCN1CC[C@]23CC(=O)CC[C@]2([C@H]1CC4=C3C(=C(C=C4)OC)O)O

InChI

InChI=1S/C22H31NO4/c1-3-4-5-11-23-12-10-21-14-16(24)8-9-22(21,26)18(23)13-15-6-7-17(27-2)20(25)19(15)21/h6-7,18,25-26H,3-5,8-14H2,1-2H3/t18-,21-,22-/m1/s1

InChIKey

LMESMTMYZUOGFN-STZQEDGTSA-N

Compound name

(1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-pentyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-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]+	374.23258	191.9
[M+Na]+	396.21452	196.9
[M-H]-	372.21802	192.6
[M+NH4]+	391.25912	207.9
[M+K]+	412.18846	191.8
[M+H-H2O]+	356.22256	183.0
[M+HCOO]-	418.22350	199.4
[M+CH3COO]-	432.23915	217.2
[M+Na-2H]-	394.19997	194.1
[M]+	373.22475	189.5
[M]-	373.22585	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.23258

191.9

[M+Na]+

396.21452

196.9

[M-H]-

372.21802

192.6

[M+NH4]+

391.25912

207.9

[M+K]+

412.18846

191.8

[M+H-H2O]+

356.22256

183.0

[M+HCOO]-

418.22350

199.4

[M+CH3COO]-

432.23915

217.2

[M+Na-2H]-

394.19997

194.1

[M]+

373.22475

189.5

[M]-

373.22585

189.5

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

101318-98-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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