PubChemLite - 16196-70-6 (C27H39NO4)

Structural Information

Molecular Formula

SMILES

C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC)(C(C)(C)C)O

InChI

InChI=1S/C27H39NO4/c1-23(2,3)24(4,29)18-15-25-10-11-27(18,31-7)22-26(25)12-13-28(5)19(25)14-16-8-9-17(30-6)21(32-22)20(16)26/h8-9,18-19,22,29H,10-15H2,1-7H3/t18-,19-,22-,24+,25-,26+,27-/m1/s1

InChIKey

KNDFXYGKWIQXNP-VFERFCJDSA-N

Compound name

(2S)-2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-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]+	442.29518	208.9
[M+Na]+	464.27712	210.8
[M-H]-	440.28062	206.4
[M+NH4]+	459.32172	228.2
[M+K]+	480.25106	207.4
[M+H-H2O]+	424.28516	197.9
[M+HCOO]-	486.28610	203.2
[M+CH3COO]-	500.30175	212.9
[M+Na-2H]-	462.26257	215.6
[M]+	441.28735	212.5
[M]-	441.28845	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.29518

208.9

[M+Na]+

464.27712

210.8

[M-H]-

440.28062

206.4

[M+NH4]+

459.32172

228.2

[M+K]+

480.25106

207.4

[M+H-H2O]+

424.28516

197.9

[M+HCOO]-

486.28610

203.2

[M+CH3COO]-

500.30175

212.9

[M+Na-2H]-

462.26257

215.6

[M]+

441.28735

212.5

[M]-

441.28845

212.5

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

16196-70-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe