CID 14562772

Chebi:192446

Structural Information

Molecular Formula
C41H62O19
SMILES
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C41H62O19/c1-18-35(60-37-34(51)32(49)30(47)26(59-37)16-55-36-33(50)31(48)29(46)25(14-42)58-36)24(44)12-28(56-18)57-20-3-8-39(17-43)22-4-7-38(2)21(19-11-27(45)54-15-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42,44,46-53H,3-10,12-16H2,1-2H3
InChIKey
NJSLEWLDVLXNKW-UHFFFAOYSA-N
Compound name
5,14-dihydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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
2
Annotation Hits

0
References

0
Patents

858.38855 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.39583 282.7
[M+Na]+ 881.37777 283.0
[M-H]- 857.38127 278.5
[M+NH4]+ 876.42237 282.7
[M+K]+ 897.35171 286.6
[M+H-H2O]+ 841.38581 277.6
[M+HCOO]- 903.38675 283.6
[M+CH3COO]- 917.40240 286.5
[M+Na-2H]- 879.36322 300.9
[M]+ 858.38800 281.1
[M]- 858.38910 281.1
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