PubChemLite - Octacosamicin a (C31H52N4O9)

Structural Information

Molecular Formula

SMILES

C(CC/C=C/C=C/C(=O)CCC/C=C/C=C/CCCCC(CC(CC(C(C(=O)NCC(=O)O)O)O)O)O)CCN(C(=N)N)O

InChI

InChI=1S/C31H52N4O9/c32-31(33)35(44)20-16-12-8-4-7-10-14-18-24(36)17-13-9-5-2-1-3-6-11-15-19-25(37)21-26(38)22-27(39)29(42)30(43)34-23-28(40)41/h1-3,5,7,10,14,18,25-27,29,37-39,42,44H,4,6,8-9,11-13,15-17,19-23H2,(H3,32,33)(H,34,43)(H,40,41)/b3-1+,5-2+,10-7+,18-14+

InChIKey

JHJDTYDBQYAKEF-NMPSDRPFSA-N

Compound name

2-[[(12E,14E,20E,22E)-28-[carbamimidoyl(hydroxy)amino]-2,3,5,7-tetrahydroxy-19-oxooctacosa-12,14,20,22-tetraenoyl]amino]acetic acid

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]+	625.38068	242.7
[M+Na]+	647.36262	255.2
[M+NH4]+	642.40722	249.5
[M+K]+	663.33656	253.2
[M-H]-	623.36612	253.8
[M+Na-2H]-	645.34807	250.9
[M]+	624.37285	247.8
[M]-	624.37395	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.38068

242.7

[M+Na]+

647.36262

255.2

[M+NH4]+

642.40722

249.5

[M+K]+

663.33656

253.2

[M-H]-

623.36612

253.8

[M+Na-2H]-

645.34807

250.9

[M]+

624.37285

247.8

[M]-

624.37395

247.8

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

Octacosamicin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe