CID 496218

Nsc682346

Structural Information

Molecular Formula
C28H40O7
SMILES
CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)CO
InChI
InChI=1S/C28H40O7/c1-15-11-22(35-25(33)17(15)13-29)18(14-30)20-7-6-19-16-12-24(32)28(34)9-4-5-23(31)27(28,3)21(16)8-10-26(19,20)2/h4-5,16,18-22,24,29-30,32,34H,6-14H2,1-3H3
InChIKey
UCOUIXCKSZUAKU-UHFFFAOYSA-N
Compound name
2-[1-(5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

488.2774 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.28468 217.3
[M+Na]+ 511.26662 220.7
[M-H]- 487.27012 219.5
[M+NH4]+ 506.31122 231.1
[M+K]+ 527.24056 216.7
[M+H-H2O]+ 471.27466 211.7
[M+HCOO]- 533.27560 216.2
[M+CH3COO]- 547.29125 236.0
[M+Na-2H]- 509.25207 213.6
[M]+ 488.27685 211.8
[M]- 488.27795 211.8
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.