CID 14888414

(3s,5s,8r,9s,10s,13r,14s,16s,17r)-5,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde

Structural Information

Molecular Formula
C30H42O12
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O)O
InChI
InChI=1S/C30H42O12/c1-27-7-5-17-18(30(27,39)11-19(33)22(27)15-2-3-21(34)40-13-15)6-9-29(38)10-16(4-8-28(17,29)14-32)41-26-25(37)24(36)23(35)20(12-31)42-26/h2-3,13-14,16-20,22-26,31,33,35-39H,4-12H2,1H3/t16-,17-,18+,19-,20+,22-,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1
InChIKey
LJMMDGJVOPWTGH-KYHHGZFYSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,16S,17R)-5,14,16-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.26764 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.27492 233.5
[M+Na]+ 617.25686 236.5
[M-H]- 593.26036 228.7
[M+NH4]+ 612.30146 234.0
[M+K]+ 633.23080 233.4
[M+H-H2O]+ 577.26490 222.9
[M+HCOO]- 639.26584 236.0
[M+CH3COO]- 653.28149 240.1
[M+Na-2H]- 615.24231 251.2
[M]+ 594.26709 235.6
[M]- 594.26819 235.6
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

No patent data available for this compound.