CID 198782

Bequinostatin b

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC2=C(C3=CC4=C(C(=C3C(C2)O)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)C(=C1)O

InChI

InChI=1S/C27H24O7/c1-2-3-4-5-12-6-13-8-19(30)22-15(21(13)18(29)7-12)11-17-24(26(22)33)27(34)23-16(25(17)32)9-14(28)10-20(23)31/h6-7,9-11,19,28-31,33H,2-5,8H2,1H3

InChIKey

UYRCIENQUKZJJU-UHFFFAOYSA-N

Compound name

1,6,7,9,11-pentahydroxy-3-pentyl-5,6-dihydrobenzo[a]tetracene-8,13-dione

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 5
Patents: 460.1522 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

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]+	461.15948	208.7
[M+Na]+	483.14142	217.0
[M-H]-	459.14492	209.7
[M+NH4]+	478.18602	218.3
[M+K]+	499.11536	211.1
[M+H-H2O]+	443.14946	200.3
[M+HCOO]-	505.15040	215.6
[M+CH3COO]-	519.16605	235.0
[M+Na-2H]-	481.12687	208.8
[M]+	460.15165	210.7
[M]-	460.15275	210.7

Literature stripe

Patent stripe