PubChemLite - 16614-60-1 (C27H36N2O4)

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#N)OC)(C(C)(C)C)O

InChI

InChI=1S/C27H36N2O4/c1-23(2,3)24(4,30)18-14-25-9-10-27(18,32-6)22-26(25)11-12-29(15-28)19(25)13-16-7-8-17(31-5)21(33-22)20(16)26/h7-8,18-19,22,30H,9-14H2,1-6H3/t18-,19-,22-,24+,25-,26+,27-/m1/s1

InChIKey

BNIUSDKOHBJDSD-VFERFCJDSA-N

Compound name

(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-5-carbonitrile

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]+	453.27480	211.0
[M+Na]+	475.25674	218.5
[M-H]-	451.26024	209.1
[M+NH4]+	470.30134	228.4
[M+K]+	491.23068	205.8
[M+H-H2O]+	435.26478	196.1
[M+HCOO]-	497.26572	205.5
[M+CH3COO]-	511.28137	214.6
[M+Na-2H]-	473.24219	217.4
[M]+	452.26697	210.0
[M]-	452.26807	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.27480

211.0

[M+Na]+

475.25674

218.5

[M-H]-

451.26024

209.1

[M+NH4]+

470.30134

228.4

[M+K]+

491.23068

205.8

[M+H-H2O]+

435.26478

196.1

[M+HCOO]-

497.26572

205.5

[M+CH3COO]-

511.28137

214.6

[M+Na-2H]-

473.24219

217.4

[M]+

452.26697

210.0

[M]-

452.26807

210.0

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

16614-60-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe