PubChemLite - Deltamine 6-acetate (C27H41NO8)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C

InChI

InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3

InChIKey

DTTPWCNKTMQMTE-UHFFFAOYSA-N

Compound name

(14-ethyl-2-hydroxy-4,6,19-trimethoxy-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]+	508.29048	204.7
[M+Na]+	530.27242	209.1
[M-H]-	506.27592	207.5
[M+NH4]+	525.31702	226.2
[M+K]+	546.24636	207.2
[M+H-H2O]+	490.28046	198.9
[M+HCOO]-	552.28140	202.4
[M+CH3COO]-	566.29705	210.8
[M+Na-2H]-	528.25787	204.4
[M]+	507.28265	210.7
[M]-	507.28375	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.29048

204.7

[M+Na]+

530.27242

209.1

[M-H]-

506.27592

207.5

[M+NH4]+

525.31702

226.2

[M+K]+

546.24636

207.2

[M+H-H2O]+

490.28046

198.9

[M+HCOO]-

552.28140

202.4

[M+CH3COO]-

566.29705

210.8

[M+Na-2H]-

528.25787

204.4

[M]+

507.28265

210.7

[M]-

507.28375

210.7

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

Deltamine 6-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe