PubChemLite - Xestospongin c (C28H50N2O2)

Structural Information

Molecular Formula

SMILES

C1CCC[C@@H]2CCN3CCC[C@@H]([C@@H]3O2)CCCCCC[C@@H]4CCN5CCC[C@H]([C@@H]5O4)CC1

InChI

InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25-,26-,27+,28+/m1/s1

InChIKey

PQYOPBRFUUEHRC-HCKQMYSWSA-N

Compound name

(1R,8R,10S,15S,22R,29S)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane

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]+	447.39452	203.4
[M+Na]+	469.37646	195.7
[M-H]-	445.37996	198.1
[M+NH4]+	464.42106	206.6
[M+K]+	485.35040	193.7
[M+H-H2O]+	429.38450	194.1
[M+HCOO]-	491.38544	193.1
[M+CH3COO]-	505.40109	202.1
[M+Na-2H]-	467.36191	198.7
[M]+	446.38669	183.0
[M]-	446.38779	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.39452

203.4

[M+Na]+

469.37646

195.7

[M-H]-

445.37996

198.1

[M+NH4]+

464.42106

206.6

[M+K]+

485.35040

193.7

[M+H-H2O]+

429.38450

194.1

[M+HCOO]-

491.38544

193.1

[M+CH3COO]-

505.40109

202.1

[M+Na-2H]-

467.36191

198.7

[M]+

446.38669

183.0

[M]-

446.38779

183.0

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

Xestospongin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe