PubChemLite - Benanomicin c (C29H25NO12)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C3=C([C@@H]([C@H]2O)O)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/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/t9-,22+,26+/m1/s1

InChIKey

GRWBRZRHHYOYGA-BUBWQFJDSA-N

Compound name

(2R)-2-[[(5S,6S)-1,5,6,9,14-pentahydroxy-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]+	580.14498	232.8
[M+Na]+	602.12692	238.7
[M-H]-	578.13042	231.6
[M+NH4]+	597.17152	235.6
[M+K]+	618.10086	230.1
[M+H-H2O]+	562.13496	220.4
[M+HCOO]-	624.13590	237.6
[M+CH3COO]-	638.15155	264.1
[M+Na-2H]-	600.11237	255.1
[M]+	579.13715	252.6
[M]-	579.13825	252.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.14498

232.8

[M+Na]+

602.12692

238.7

[M-H]-

578.13042

231.6

[M+NH4]+

597.17152

235.6

[M+K]+

618.10086

230.1

[M+H-H2O]+

562.13496

220.4

[M+HCOO]-

624.13590

237.6

[M+CH3COO]-

638.15155

264.1

[M+Na-2H]-

600.11237

255.1

[M]+

579.13715

252.6

[M]-

579.13825

252.6

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

Benanomicin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe