PubChemLite - Benanomicin p (C27H21NO12)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C3=C(C(C2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)C(=C1C(=O)NC(C)C(=O)O)O

InChI

InChI=1S/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)

InChIKey

ZYIREGFVRPWOMN-UHFFFAOYSA-N

Compound name

2-[(1,5,6,7,9,11,14-heptahydroxy-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]+	552.11368	224.0
[M+Na]+	574.09562	229.7
[M-H]-	550.09912	222.4
[M+NH4]+	569.14022	226.8
[M+K]+	590.06956	222.7
[M+H-H2O]+	534.10366	211.8
[M+HCOO]-	596.10460	228.9
[M+CH3COO]-	610.12025	233.2
[M+Na-2H]-	572.08107	246.5
[M]+	551.10585	243.4
[M]-	551.10695	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.11368

224.0

[M+Na]+

574.09562

229.7

[M-H]-

550.09912

222.4

[M+NH4]+

569.14022

226.8

[M+K]+

590.06956

222.7

[M+H-H2O]+

534.10366

211.8

[M+HCOO]-

596.10460

228.9

[M+CH3COO]-

610.12025

233.2

[M+Na-2H]-

572.08107

246.5

[M]+

551.10585

243.4

[M]-

551.10695

243.4

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

Benanomicin p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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