CID 131752127

Cafamarine

Structural Information

Molecular Formula
C26H36O10
SMILES
C1CC2C3(CCC4C2(CC(=O)C5=C4C=CO5)CO)CC1C(C3)(COC6C(C(C(C(O6)CO)O)O)O)O
InChI
InChI=1S/C26H36O10/c27-9-17-19(30)20(31)21(32)23(36-17)35-12-26(33)10-24-5-3-15-14-4-6-34-22(14)16(29)8-25(15,11-28)18(24)2-1-13(26)7-24/h4,6,13,15,17-21,23,27-28,30-33H,1-3,5,7-12H2
InChIKey
TXMUQQBIIGAMBQ-UHFFFAOYSA-N
Compound name
17-hydroxy-12-(hydroxymethyl)-17-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

508.23083 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.23811 212.5
[M+Na]+ 531.22005 215.6
[M+NH4]+ 526.26465 220.6
[M+K]+ 547.19399 212.4
[M-H]- 507.22355 213.1
[M+Na-2H]- 529.20550 208.0
[M]+ 508.23028 212.8
[M]- 508.23138 212.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.