PubChemLite - Dictyocarpine (C26H39NO8)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC(=O)C)OC)C

InChI

InChI=1S/C26H39NO8/c1-6-27-11-22(3)8-7-16(32-5)25-19(22)20(35-13(2)28)26(21(25)27)24(33-12-34-26)10-15(31-4)14-9-23(25,30)18(24)17(14)29/h14-21,29-30H,6-12H2,1-5H3

InChIKey

AIICBVJTYIFTLW-UHFFFAOYSA-N

Compound name

(14-ethyl-2,4-dihydroxy-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl) acetate

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]+	494.27486	202.3
[M+Na]+	516.25680	206.9
[M-H]-	492.26030	204.1
[M+NH4]+	511.30140	223.8
[M+K]+	532.23074	204.5
[M+H-H2O]+	476.26484	197.1
[M+HCOO]-	538.26578	199.0
[M+CH3COO]-	552.28143	208.2
[M+Na-2H]-	514.24225	202.2
[M]+	493.26703	206.8
[M]-	493.26813	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.27486

202.3

[M+Na]+

516.25680

206.9

[M-H]-

492.26030

204.1

[M+NH4]+

511.30140

223.8

[M+K]+

532.23074

204.5

[M+H-H2O]+

476.26484

197.1

[M+HCOO]-

538.26578

199.0

[M+CH3COO]-

552.28143

208.2

[M+Na-2H]-

514.24225

202.2

[M]+

493.26703

206.8

[M]-

493.26813

206.8

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

Dictyocarpine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe