PubChemLite - Cybastacine a (C26H43N3O)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CCC3=C2[C@@H](C[C@]4([C@@]3(CC[C@@]5([C@@H]4CN=C(N5)N)C)C)C)O)(C)C

InChI

InChI=1S/C26H43N3O/c1-22(2)10-7-11-23(3)18(22)9-8-16-20(23)17(30)14-25(5)19-15-28-21(27)29-26(19,6)13-12-24(16,25)4/h17-19,30H,7-15H2,1-6H3,(H3,27,28,29)/t17-,18+,19-,23+,24-,25-,26-/m1/s1

InChIKey

RQEHMIXSAUDXKZ-PVQKCIGPSA-N

Compound name

(2S,5R,10S,11R,13R,15S,20S)-7-amino-2,5,11,15,19,19-hexamethyl-6,8-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),7-dien-13-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]+	414.34788	205.8
[M+Na]+	436.32982	211.9
[M-H]-	412.33332	204.5
[M+NH4]+	431.37442	225.3
[M+K]+	452.30376	204.6
[M+H-H2O]+	396.33786	194.1
[M+HCOO]-	458.33880	204.7
[M+CH3COO]-	472.35445	210.3
[M+Na-2H]-	434.31527	207.1
[M]+	413.34005	195.6
[M]-	413.34115	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.34788

205.8

[M+Na]+

436.32982

211.9

[M-H]-

412.33332

204.5

[M+NH4]+

431.37442

225.3

[M+K]+

452.30376

204.6

[M+H-H2O]+

396.33786

194.1

[M+HCOO]-

458.33880

204.7

[M+CH3COO]-

472.35445

210.3

[M+Na-2H]-

434.31527

207.1

[M]+

413.34005

195.6

[M]-

413.34115

195.6

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

Cybastacine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe