PubChemLite - Anabaenolysin a (C28H38N4O8)

Structural Information

Molecular Formula

SMILES

CC/C=C/C=C/CC/C=C/C=C/C=C/CC1C(C(=O)NC2CC(=O)OC2C(C(=O)NCC(=O)NCC(=O)N1)O)O

InChI

InChI=1S/C28H38N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(36)28(39)32-20-16-23(35)40-26(20)25(37)27(38)30-17-21(33)29-18-22(34)31-19/h3-6,9-14,19-20,24-26,36-37H,2,7-8,15-18H2,1H3,(H,29,33)(H,30,38)(H,31,34)(H,32,39)/b4-3+,6-5+,10-9+,12-11+,14-13+

InChIKey

XQWGCUIJOHQMPI-FLYMKIDMSA-N

Compound name

4,14-dihydroxy-5-[(2E,4E,6E,10E,12E)-pentadeca-2,4,6,10,12-pentaenyl]-16-oxa-2,6,9,12-tetrazabicyclo[13.3.0]octadecane-3,7,10,13,17-pentone

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]+	559.27628	238.2
[M+Na]+	581.25822	238.9
[M-H]-	557.26172	227.7
[M+NH4]+	576.30282	231.9
[M+K]+	597.23216	230.0
[M+H-H2O]+	541.26626	233.8
[M+HCOO]-	603.26720	235.1
[M+CH3COO]-	617.28285	233.7
[M+Na-2H]-	579.24367	225.6
[M]+	558.26845	226.0
[M]-	558.26955	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.27628

238.2

[M+Na]+

581.25822

238.9

[M-H]-

557.26172

227.7

[M+NH4]+

576.30282

231.9

[M+K]+

597.23216

230.0

[M+H-H2O]+

541.26626

233.8

[M+HCOO]-

603.26720

235.1

[M+CH3COO]-

617.28285

233.7

[M+Na-2H]-

579.24367

225.6

[M]+

558.26845

226.0

[M]-

558.26955

226.0

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

Anabaenolysin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe