CID 171118805

19-hydroxymarinobufagin

Structural Information

Molecular Formula
C24H32O6
SMILES
C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@]6([C@@]3(CC[C@@H](C6)O)CO)O
InChI
InChI=1S/C24H32O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12,15-19,25-26,28H,4-11,13H2,1H3/t15-,16-,17+,18+,19+,21+,22-,23-,24+/m0/s1
InChIKey
FBJCZZDXVKFTOS-JDDPQDQSSA-N
Compound name
5-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.21988 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 192.6
[M+Na]+ 439.20910 200.5
[M-H]- 415.21260 199.6
[M+NH4]+ 434.25370 206.2
[M+K]+ 455.18304 199.4
[M+H-H2O]+ 399.21714 186.9
[M+HCOO]- 461.21808 194.4
[M+CH3COO]- 475.23373 200.2
[M+Na-2H]- 437.19455 196.6
[M]+ 416.21933 193.5
[M]- 416.22043 193.5
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.