PubChemLite - Tjn 505 (C30H41NO7)

Structural Information

Molecular Formula

SMILES

CCN1CC2CCC(C34C2CC(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC

InChI

InChI=1S/C30H41NO7/c1-5-31-15-17-8-11-22(36-3)30-19(17)12-20(25(30)31)28(33)14-23(37-4)29(34)13-21(30)24(28)26(29)38-27(32)16-6-9-18(35-2)10-7-16/h6-7,9-10,17,19-26,33-34H,5,8,11-15H2,1-4H3

InChIKey

IRKIPQJILMFVEY-UHFFFAOYSA-N

Compound name

(11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 4-methoxybenzoate

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]+	528.29558	221.7
[M+Na]+	550.27752	223.9
[M-H]-	526.28102	222.9
[M+NH4]+	545.32212	238.6
[M+K]+	566.25146	219.2
[M+H-H2O]+	510.28556	212.6
[M+HCOO]-	572.28650	220.0
[M+CH3COO]-	586.30215	225.5
[M+Na-2H]-	548.26297	218.5
[M]+	527.28775	222.9
[M]-	527.28885	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.29558

221.7

[M+Na]+

550.27752

223.9

[M-H]-

526.28102

222.9

[M+NH4]+

545.32212

238.6

[M+K]+

566.25146

219.2

[M+H-H2O]+

510.28556

212.6

[M+HCOO]-

572.28650

220.0

[M+CH3COO]-

586.30215

225.5

[M+Na-2H]-

548.26297

218.5

[M]+

527.28775

222.9

[M]-

527.28885

222.9

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

Tjn 505

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe