CID 115164

Tetraphyllin b: epitetraphyllin b (kcs-2ca)

Structural Information

Molecular Formula

C₁₂H₁₇NO₇

SMILES

C1C(C=CC1(C#N)OC2C(C(C(C(O2)CO)O)O)O)O

InChI

InChI=1S/C12H17NO7/c13-5-12(2-1-6(15)3-12)20-11-10(18)9(17)8(16)7(4-14)19-11/h1-2,6-11,14-18H,3-4H2

InChIKey

JRCWYCAEAZEYNW-UHFFFAOYSA-N

Compound name

4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 47
Patents: 287.1005 Da
Monoisotopic Mass: -2.3
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]+	288.107776	159.4
[M+Na]+	310.089718	168.1
[M-H]-	286.093224	160.3
[M+NH4]+	305.134323	172.9
[M+K]+	326.063658	164.9
[M+H-H2O]+	270.097760	149.1
[M+HCOO]-	332.098701	169.9
[M+CH3COO]-	346.114351	199.6
[M+Na-2H]-	308.075166	160.3
[M]+	287.09995142	152.4
[M]-	287.10104858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe