CID 131751536

82087-30-7

Structural Information

Molecular Formula
C36H54O11
SMILES
CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)C)O)C
InChI
InChI=1S/C36H54O11/c1-17-13-28(47-32(42)18(17)2)36(6,43)26-10-9-23-22-8-7-20-14-21(45-33-31(41)30(40)29(39)25(16-37)46-33)15-27(44-19(3)38)35(20,5)24(22)11-12-34(23,26)4/h7,21-31,33,37,39-41,43H,8-16H2,1-6H3
InChIKey
OWQMNZPAYJJMMA-UHFFFAOYSA-N
Compound name
[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

662.36664 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.37392 255.5
[M+Na]+ 685.35586 258.6
[M-H]- 661.35936 251.6
[M+NH4]+ 680.40046 256.2
[M+K]+ 701.32980 254.7
[M+H-H2O]+ 645.36390 244.3
[M+HCOO]- 707.36484 257.8
[M+CH3COO]- 721.38049 272.2
[M+Na-2H]- 683.34131 274.6
[M]+ 662.36609 260.6
[M]- 662.36719 260.6
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.