CID 115164

Tetraphyllin b

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

43
Patents

287.1005 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10778 159.4
[M+Na]+ 310.08972 168.1
[M-H]- 286.09322 160.3
[M+NH4]+ 305.13432 172.9
[M+K]+ 326.06366 164.9
[M+H-H2O]+ 270.09776 149.1
[M+HCOO]- 332.09870 169.9
[M+CH3COO]- 346.11435 199.6
[M+Na-2H]- 308.07517 160.3
[M]+ 287.09995 152.4
[M]- 287.10105 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe