PubChemLite - 77349-48-5 (C27H39N3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CN3CCC4C([C@@H]3C[C@@H]2C(=CO1)C(=O)OCCN(C)C)N(C5=C4C=C(C(=C5)OC)C)C

InChI

InChI=1S/C27H39N3O4/c1-16-11-20-18-7-8-30-14-21-17(2)34-15-22(27(31)33-10-9-28(3)4)19(21)12-24(30)26(18)29(5)23(20)13-25(16)32-6/h11,13,15,17-19,21,24,26H,7-10,12,14H2,1-6H3/t17-,18?,19-,21+,24-,26?/m0/s1

InChIKey

OCEZQAKLFRJFJP-KPBRILKDSA-N

Compound name

2-(dimethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate

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]+	470.30135	219.6
[M+Na]+	492.28329	223.4
[M-H]-	468.28679	223.8
[M+NH4]+	487.32789	229.8
[M+K]+	508.25723	220.4
[M+H-H2O]+	452.29133	209.7
[M+HCOO]-	514.29227	225.8
[M+CH3COO]-	528.30792	249.1
[M+Na-2H]-	490.26874	214.9
[M]+	469.29352	221.6
[M]-	469.29462	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.30135

219.6

[M+Na]+

492.28329

223.4

[M-H]-

468.28679

223.8

[M+NH4]+

487.32789

229.8

[M+K]+

508.25723

220.4

[M+H-H2O]+

452.29133

209.7

[M+HCOO]-

514.29227

225.8

[M+CH3COO]-

528.30792

249.1

[M+Na-2H]-

490.26874

214.9

[M]+

469.29352

221.6

[M]-

469.29462

221.6

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

77349-48-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe