PubChemLite - Pradimicin o (C29H25NO11)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C3=C(C[C@H]2O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)OC)O)OC)C(=C1C(=O)N[C@H](C)C(=O)O)O

InChI

InChI=1S/C29H25NO11/c1-9-5-12-15(31)8-14-20(19(12)24(34)17(9)28(37)30-10(2)29(38)39)26(36)21-22(27(14)41-4)25(35)18-13(23(21)33)6-11(40-3)7-16(18)32/h5-7,10,15,31-32,34,36H,8H2,1-4H3,(H,30,37)(H,38,39)/t10-,15-/m1/s1

InChIKey

BBIMHVVAVXBCFV-MEBBXXQBSA-N

Compound name

(2R)-2-[[(5R)-1,5,9,14-tetrahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic 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]+	564.15004	224.8
[M+Na]+	586.13198	230.0
[M-H]-	562.13548	225.5
[M+NH4]+	581.17658	229.0
[M+K]+	602.10592	230.6
[M+H-H2O]+	546.14002	216.5
[M+HCOO]-	608.14096	229.3
[M+CH3COO]-	622.15661	261.2
[M+Na-2H]-	584.11743	253.4
[M]+	563.14221	230.2
[M]-	563.14331	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.15004

224.8

[M+Na]+

586.13198

230.0

[M-H]-

562.13548

225.5

[M+NH4]+

581.17658

229.0

[M+K]+

602.10592

230.6

[M+H-H2O]+

546.14002

216.5

[M+HCOO]-

608.14096

229.3

[M+CH3COO]-

622.15661

261.2

[M+Na-2H]-

584.11743

253.4

[M]+

563.14221

230.2

[M]-

563.14331

230.2

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

Pradimicin o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe