PubChemLite - Akrobomycin (C26H27NO8)

Structural Information

Molecular Formula

SMILES

CCC1=CC2=C(C(C1)OC3CC(C(C(O3)C)O)N)C(=C4C(=C2O)C(=O)C5=C(C4=O)C(=CC=C5)O)O

InChI

InChI=1S/C26H27NO8/c1-3-11-7-13-19(16(8-11)35-17-9-14(27)22(29)10(2)34-17)26(33)21-20(24(13)31)23(30)12-5-4-6-15(28)18(12)25(21)32/h4-7,10,14,16-17,22,28-29,31,33H,3,8-9,27H2,1-2H3

InChIKey

KURBZXMNPPHYKQ-UHFFFAOYSA-N

Compound name

7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-ethyl-4,6,11-trihydroxy-7,8-dihydrotetracene-5,12-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]+	482.18096	215.2
[M+Na]+	504.16290	221.7
[M-H]-	480.16640	219.5
[M+NH4]+	499.20750	221.6
[M+K]+	520.13684	219.0
[M+H-H2O]+	464.17094	206.1
[M+HCOO]-	526.17188	221.1
[M+CH3COO]-	540.18753	243.6
[M+Na-2H]-	502.14835	212.6
[M]+	481.17313	214.5
[M]-	481.17423	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.18096

215.2

[M+Na]+

504.16290

221.7

[M-H]-

480.16640

219.5

[M+NH4]+

499.20750

221.6

[M+K]+

520.13684

219.0

[M+H-H2O]+

464.17094

206.1

[M+HCOO]-

526.17188

221.1

[M+CH3COO]-

540.18753

243.6

[M+Na-2H]-

502.14835

212.6

[M]+

481.17313

214.5

[M]-

481.17423

214.5

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

Akrobomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe