PubChemLite - Pradimicinone i (C28H23NO11)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2O)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)O)C(=C1C(=O)N[C@H](C)C(=O)O)O

InChI

InChI=1S/C28H23NO11/c1-8-4-11-18(25(35)16(8)27(37)29-9(2)28(38)39)19-13(24(34)23(11)33)7-14-20(26(19)36)22(32)12-5-10(40-3)6-15(30)17(12)21(14)31/h4-7,9,23-24,30,33-36H,1-3H3,(H,29,37)(H,38,39)/t9-,23+,24+/m1/s1

InChIKey

MXDWXJYFRRURMW-ILWJZNQRSA-N

Compound name

(2R)-2-[[(5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-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]+	550.13442	220.8
[M+Na]+	572.11636	226.1
[M-H]-	548.11986	220.5
[M+NH4]+	567.16096	224.9
[M+K]+	588.09030	226.3
[M+H-H2O]+	532.12440	213.0
[M+HCOO]-	594.12534	224.2
[M+CH3COO]-	608.14099	257.2
[M+Na-2H]-	570.10181	249.0
[M]+	549.12659	247.1
[M]-	549.12769	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.13442

220.8

[M+Na]+

572.11636

226.1

[M-H]-

548.11986

220.5

[M+NH4]+

567.16096

224.9

[M+K]+

588.09030

226.3

[M+H-H2O]+

532.12440

213.0

[M+HCOO]-

594.12534

224.2

[M+CH3COO]-

608.14099

257.2

[M+Na-2H]-

570.10181

249.0

[M]+

549.12659

247.1

[M]-

549.12769

247.1

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

Pradimicinone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe