PubChemLite - Crambescidin 826 (C47H82N6O6)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4N3C(=N[C@]5([C@H]4C(=O)OCCCCCCCCCCCCCCCCCC(=O)N(CCCC(=O)N)CCCN)CCC[C@H](O5)C)N2

InChI

InChI=1S/C47H82N6O6/c1-3-39-25-18-19-30-46(59-39)36-38-28-29-40-43(47(31-21-24-37(2)58-47)51-45(50-46)53(38)40)44(56)57-35-20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-27-42(55)52(34-23-32-48)33-22-26-41(49)54/h18,25,37-40,43H,3-17,19-24,26-36,48H2,1-2H3,(H2,49,54)(H,50,51)/t37-,38+,39+,40-,43-,46+,47-/m1/s1

InChIKey

FIZFMEDRNMJYPL-XMXBVVCASA-N

Compound name

None

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]+	827.63688	296.7
[M+Na]+	849.61882	286.2
[M-H]-	825.62232	295.6
[M+NH4]+	844.66342	289.4
[M+K]+	865.59276	287.0
[M+H-H2O]+	809.62686	282.8
[M+HCOO]-	871.62780	291.0
[M+CH3COO]-	885.64345	305.8
[M+Na-2H]-	847.60427	285.5
[M]+	826.62905	293.1
[M]-	826.63015	293.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.63688

296.7

[M+Na]+

849.61882

286.2

[M-H]-

825.62232

295.6

[M+NH4]+

844.66342

289.4

[M+K]+

865.59276

287.0

[M+H-H2O]+

809.62686

282.8

[M+HCOO]-

871.62780

291.0

[M+CH3COO]-

885.64345

305.8

[M+Na-2H]-

847.60427

285.5

[M]+

826.62905

293.1

[M]-

826.63015

293.1

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

Crambescidin 826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe