PubChemLite - Demissidine (C27H45NO)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C

InChI

InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1

InChIKey

JALVTHFTYRPDMB-HRRTYWNUSA-N

Compound name

(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-ol

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]+	400.35741	207.3
[M+Na]+	422.33935	209.8
[M-H]-	398.34285	208.9
[M+NH4]+	417.38395	228.3
[M+K]+	438.31329	200.8
[M+H-H2O]+	382.34739	198.5
[M+HCOO]-	444.34833	206.2
[M+CH3COO]-	458.36398	211.9
[M+Na-2H]-	420.32480	198.6
[M]+	399.34958	195.1
[M]-	399.35068	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.35741

207.3

[M+Na]+

422.33935

209.8

[M-H]-

398.34285

208.9

[M+NH4]+

417.38395

228.3

[M+K]+

438.31329

200.8

[M+H-H2O]+

382.34739

198.5

[M+HCOO]-

444.34833

206.2

[M+CH3COO]-

458.36398

211.9

[M+Na-2H]-

420.32480

198.6

[M]+

399.34958

195.1

[M]-

399.35068

195.1

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

Demissidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe