PubChemLite - Cervinomycin a2 (C29H21NO9)

Structural Information

Molecular Formula

SMILES

CC12CC3=C(C(=C4C(=C3)C=CC5=C4C(=O)C6=C(C5=O)OC7=CC(=C(C=C7C6=O)OC)OC)O)C(=O)N1CCO2

InChI

InChI=1S/C29H21NO9/c1-29-11-13-8-12-4-5-14-21(19(12)25(33)20(13)28(35)30(29)6-7-38-29)26(34)22-23(31)15-9-17(36-2)18(37-3)10-16(15)39-27(22)24(14)32/h4-5,8-10,33H,6-7,11H2,1-3H3

InChIKey

ORJRBJIJTSDUCG-UHFFFAOYSA-N

Compound name

3-hydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,18,27,29-tetrone

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]+	528.12892	220.2
[M+Na]+	550.11086	231.7
[M-H]-	526.11436	228.6
[M+NH4]+	545.15546	230.2
[M+K]+	566.08480	229.9
[M+H-H2O]+	510.11890	208.8
[M+HCOO]-	572.11984	227.4
[M+CH3COO]-	586.13549	228.2
[M+Na-2H]-	548.09631	222.9
[M]+	527.12109	229.3
[M]-	527.12219	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.12892

220.2

[M+Na]+

550.11086

231.7

[M-H]-

526.11436

228.6

[M+NH4]+

545.15546

230.2

[M+K]+

566.08480

229.9

[M+H-H2O]+

510.11890

208.8

[M+HCOO]-

572.11984

227.4

[M+CH3COO]-

586.13549

228.2

[M+Na-2H]-

548.09631

222.9

[M]+

527.12109

229.3

[M]-

527.12219

229.3

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

Cervinomycin a2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe