PubChemLite - Chembl3544590 (C26H29NO9)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(C)O)O)N)O

InChI

InChI=1S/C26H29NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10-11,15-17,21,28-29,32-34H,7-9,27H2,1-2H3/t10-,11?,15-,16-,17-,21+,26-/m0/s1

InChIKey

KMIBSUUWQWSRQV-AHJHMENQSA-N

Compound name

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-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]+	500.19151	216.5
[M+Na]+	522.17345	221.4
[M-H]-	498.17695	218.8
[M+NH4]+	517.21805	223.0
[M+K]+	538.14739	220.1
[M+H-H2O]+	482.18149	208.3
[M+HCOO]-	544.18243	218.5
[M+CH3COO]-	558.19808	244.2
[M+Na-2H]-	520.15890	214.4
[M]+	499.18368	214.0
[M]-	499.18478	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.19151

216.5

[M+Na]+

522.17345

221.4

[M-H]-

498.17695

218.8

[M+NH4]+

517.21805

223.0

[M+K]+

538.14739

220.1

[M+H-H2O]+

482.18149

208.3

[M+HCOO]-

544.18243

218.5

[M+CH3COO]-

558.19808

244.2

[M+Na-2H]-

520.15890

214.4

[M]+

499.18368

214.0

[M]-

499.18478

214.0

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

Chembl3544590

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe