PubChemLite - Ustiloxin c (C23H34N4O10S)

Structural Information

Molecular Formula

SMILES

CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2S(=O)CCO)O)O1)O)NC)C)C(=O)NCC(=O)O)C

InChI

InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31)

InChIKey

GLUWKRSBTMPQNR-UHFFFAOYSA-N

Compound name

2-[[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethylsulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]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]+	559.20688	232.4
[M+Na]+	581.18882	236.7
[M-H]-	557.19232	225.9
[M+NH4]+	576.23342	232.2
[M+K]+	597.16276	221.4
[M+H-H2O]+	541.19686	212.6
[M+HCOO]-	603.19780	234.1
[M+CH3COO]-	617.21345	245.4
[M+Na-2H]-	579.17427	249.5
[M]+	558.19905	245.9
[M]-	558.20015	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.20688

232.4

[M+Na]+

581.18882

236.7

[M-H]-

557.19232

225.9

[M+NH4]+

576.23342

232.2

[M+K]+

597.16276

221.4

[M+H-H2O]+

541.19686

212.6

[M+HCOO]-

603.19780

234.1

[M+CH3COO]-

617.21345

245.4

[M+Na-2H]-

579.17427

249.5

[M]+

558.19905

245.9

[M]-

558.20015

245.9

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

Ustiloxin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe