Mycocyclosin (C18H16N2O4)

Structural Information

Molecular Formula

SMILES

C1[C@H]2C(=O)N[C@@H](CC3=CC(=C(C=C3)O)C4=C(C=CC1=C4)O)C(=O)N2

InChI

InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/t13-,14-/m0/s1

InChIKey

PYDUENRHWXNYLP-KBPBESRZSA-N

Compound name

(1S,14S)-6,9-dihydroxy-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),4,6,8,10,12(19)-hexaene-16,18-dione

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]+	325.118276	181.5
[M+Na]+	347.100218	184.6
[M-H]-	323.103724	165.0
[M+NH4]+	342.144823	192.0
[M+K]+	363.074158	181.6
[M+H-H2O]+	307.108260	180.4
[M+HCOO]-	369.109201	179.8
[M+CH3COO]-	383.124851	184.2
[M+Na-2H]-	345.085666	188.7
[M]+	324.11045142	178.2
[M]-	324.11154858	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.118276

181.5

[M+Na]+

347.100218

184.6

[M-H]-

323.103724

165.0

[M+NH4]+

342.144823

192.0

[M+K]+

363.074158

181.6

[M+H-H2O]+

307.108260

180.4

[M+HCOO]-

369.109201

179.8

[M+CH3COO]-

383.124851

184.2

[M+Na-2H]-

345.085666

188.7

[M]+

324.11045142

178.2

[M]-

324.11154858

178.2

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

Mycocyclosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe