PubChemLite - Delstaphisagrine (C27H41NO8)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C)OC)O)CO

InChI

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

InChIKey

XIMWMDPBJNUFIA-UHFFFAOYSA-N

Compound name

[8-acetyloxy-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-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	216.1
[M+Na]+	530.27242	218.1
[M-H]-	506.27592	213.7
[M+NH4]+	525.31702	234.2
[M+K]+	546.24636	214.8
[M+H-H2O]+	490.28046	210.7
[M+HCOO]-	552.28140	213.2
[M+CH3COO]-	566.29705	246.1
[M+Na-2H]-	528.25787	212.9
[M]+	507.28265	219.1
[M]-	507.28375	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.29048

216.1

[M+Na]+

530.27242

218.1

[M-H]-

506.27592

213.7

[M+NH4]+

525.31702

234.2

[M+K]+

546.24636

214.8

[M+H-H2O]+

490.28046

210.7

[M+HCOO]-

552.28140

213.2

[M+CH3COO]-

566.29705

246.1

[M+Na-2H]-

528.25787

212.9

[M]+

507.28265

219.1

[M]-

507.28375

219.1

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

Delstaphisagrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe