PubChemLite - 63732-94-5 (C25H29NO3)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)CN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O

InChI

InChI=1S/C25H29NO3/c1-29-20-9-6-17(7-10-20)24(28)16-26-13-12-25-11-3-2-4-21(25)23(26)14-18-5-8-19(27)15-22(18)25/h5-10,15,21,23,27H,2-4,11-14,16H2,1H3/t21-,23+,25+/m0/s1

InChIKey

FEPAAWILHJJJTD-QQKQFIJSSA-N

Compound name

2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methoxyphenyl)ethanone

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]+	392.22203	196.6
[M+Na]+	414.20397	199.5
[M-H]-	390.20747	201.0
[M+NH4]+	409.24857	209.3
[M+K]+	430.17791	193.6
[M+H-H2O]+	374.21201	184.9
[M+HCOO]-	436.21295	204.6
[M+CH3COO]-	450.22860	203.0
[M+Na-2H]-	412.18942	197.6
[M]+	391.21420	190.9
[M]-	391.21530	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.22203

196.6

[M+Na]+

414.20397

199.5

[M-H]-

390.20747

201.0

[M+NH4]+

409.24857

209.3

[M+K]+

430.17791

193.6

[M+H-H2O]+

374.21201

184.9

[M+HCOO]-

436.21295

204.6

[M+CH3COO]-

450.22860

203.0

[M+Na-2H]-

412.18942

197.6

[M]+

391.21420

190.9

[M]-

391.21530

190.9

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

63732-94-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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