PubChemLite - Cervinomycin a2 monoacetate (C31H23NO10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C2C(=CC3=C1C(=O)N4CCOC4(C3)C)C=CC5=C2C(=O)C6=C(C5=O)OC7=CC(=C(C=C7C6=O)OC)OC

InChI

InChI=1S/C31H23NO10/c1-13(33)41-28-21-14(9-15-12-31(2)32(7-8-40-31)30(37)22(15)28)5-6-16-23(21)27(36)24-25(34)17-10-19(38-3)20(39-4)11-18(17)42-29(24)26(16)35/h5-6,9-11H,7-8,12H2,1-4H3

InChIKey

POJSNXOKEPJLSV-UHFFFAOYSA-N

Compound name

(23,24-dimethoxy-10-methyl-5,18,27,29-tetraoxo-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-nonaen-3-yl) acetate

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]+	570.13948	228.8
[M+Na]+	592.12142	238.9
[M-H]-	568.12492	237.9
[M+NH4]+	587.16602	237.3
[M+K]+	608.09536	238.7
[M+H-H2O]+	552.12946	217.0
[M+HCOO]-	614.13040	235.8
[M+CH3COO]-	628.14605	236.2
[M+Na-2H]-	590.10687	230.4
[M]+	569.13165	239.9
[M]-	569.13275	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.13948

228.8

[M+Na]+

592.12142

238.9

[M-H]-

568.12492

237.9

[M+NH4]+

587.16602

237.3

[M+K]+

608.09536

238.7

[M+H-H2O]+

552.12946

217.0

[M+HCOO]-

614.13040

235.8

[M+CH3COO]-

628.14605

236.2

[M+Na-2H]-

590.10687

230.4

[M]+

569.13165

239.9

[M]-

569.13275

239.9

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

Cervinomycin a2 monoacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe