PubChemLite - 63868-48-4 (C25H32NO)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC23CCCC[C@H]2C1CC4=C3C=C(C=C4)O)CCC5=CC=CC=C5

InChI

InChI=1S/C25H31NO/c1-26(15-12-19-7-3-2-4-8-19)16-14-25-13-6-5-9-22(25)24(26)17-20-10-11-21(27)18-23(20)25/h2-4,7-8,10-11,18,22,24H,5-6,9,12-17H2,1H3/p+1/t22-,24?,25?,26?/m0/s1

InChIKey

FJJQDUKQMLHGHQ-CIOZQPGNSA-O

Compound name

(10R)-17-methyl-17-(2-phenylethyl)-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-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]+	363.25566	194.0
[M+Na]+	385.23760	197.2
[M-H]-	361.24110	198.6
[M+NH4]+	380.28220	209.8
[M+K]+	401.21154	184.1
[M+H-H2O]+	345.24564	184.0
[M+HCOO]-	407.24658	202.1
[M+CH3COO]-	421.26223	200.4
[M+Na-2H]-	383.22305	198.9
[M]+	362.24783	185.0
[M]-	362.24893	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25566

194.0

[M+Na]+

385.23760

197.2

[M-H]-

361.24110

198.6

[M+NH4]+

380.28220

209.8

[M+K]+

401.21154

184.1

[M+H-H2O]+

345.24564

184.0

[M+HCOO]-

407.24658

202.1

[M+CH3COO]-

421.26223

200.4

[M+Na-2H]-

383.22305

198.9

[M]+

362.24783

185.0

[M]-

362.24893

185.0

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

63868-48-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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