PubChemLite - Cervinomycin a1 (C29H23NO9)

Structural Information

Molecular Formula

SMILES

CC12CC3=C(C(=C4C(=C3)C=CC5=C4C(=C6C(=C5O)OC7=CC(=C(C=C7C6=O)OC)OC)O)O)C(=O)N1CCO2

InChI

InChI=1S/C29H23NO9/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/h4-5,8-10,32-34H,6-7,11H2,1-3H3

InChIKey

HKGLETKFBVSBOX-UHFFFAOYSA-N

Compound name

3,18,29-trihydroxy-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),13,15,18,21,23,25,28-decaene-5,27-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]+	530.14455	227.7
[M+Na]+	552.12649	244.7
[M+NH4]+	547.17109	235.2
[M+K]+	568.10043	237.8
[M-H]-	528.12999	233.2
[M+Na-2H]-	550.11194	227.3
[M]+	529.13672	232.1
[M]-	529.13782	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.14455

227.7

[M+Na]+

552.12649

244.7

[M+NH4]+

547.17109

235.2

[M+K]+

568.10043

237.8

[M-H]-

528.12999

233.2

[M+Na-2H]-

550.11194

227.3

[M]+

529.13672

232.1

[M]-

529.13782

232.1

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

Cervinomycin a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe