PubChemLite - Nsc630763 (C25H33NO4)

Structural Information

Molecular Formula

SMILES

CC12C34CCN(C(C35CC(C1(C=C5)OC)C(C)(C)O)CC6=C4C(=C(C=C6)OC)O2)C

InChI

InChI=1S/C25H33NO4/c1-21(2,27)17-14-23-9-10-25(17,29-6)22(3)24(23)11-12-26(4)18(23)13-15-7-8-16(28-5)20(30-22)19(15)24/h7-10,17-18,27H,11-14H2,1-6H3

InChIKey

YXOXUJMHKADYOS-UHFFFAOYSA-N

Compound name

2-(11,15-dimethoxy-5,14-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl)propan-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]+	412.24825	195.7
[M+Na]+	434.23019	200.7
[M-H]-	410.23369	194.5
[M+NH4]+	429.27479	218.2
[M+K]+	450.20413	196.6
[M+H-H2O]+	394.23823	183.2
[M+HCOO]-	456.23917	193.9
[M+CH3COO]-	470.25482	201.7
[M+Na-2H]-	432.21564	203.8
[M]+	411.24042	201.2
[M]-	411.24152	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.24825

195.7

[M+Na]+

434.23019

200.7

[M-H]-

410.23369

194.5

[M+NH4]+

429.27479

218.2

[M+K]+

450.20413

196.6

[M+H-H2O]+

394.23823

183.2

[M+HCOO]-

456.23917

193.9

[M+CH3COO]-

470.25482

201.7

[M+Na-2H]-

432.21564

203.8

[M]+

411.24042

201.2

[M]-

411.24152

201.2

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

Nsc630763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe