CID 131751889

Schembl30446895

Structural Information

Molecular Formula
C36H58O9
SMILES
CC(CC(C=C(C)C)OC1C(C(C(C(O1)CO)O)O)O)C2CCC3(C2(CCC4(C3C(C=C5C4CCC(C5(C)C)O)O)C=O)C)C
InChI
InChI=1S/C36H58O9/c1-19(2)14-21(44-32-30(43)29(42)28(41)26(17-37)45-32)15-20(3)22-10-11-35(7)31-25(39)16-24-23(8-9-27(40)33(24,4)5)36(31,18-38)13-12-34(22,35)6/h14,16,18,20-23,25-32,37,39-43H,8-13,15,17H2,1-7H3
InChIKey
WCYLDCDQWJYEPO-UHFFFAOYSA-N
Compound name
3,7-dihydroxy-4,4,13,14-tetramethyl-17-[6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

634.4081 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.41538 250.4
[M+Na]+ 657.39732 250.1
[M-H]- 633.40082 248.2
[M+NH4]+ 652.44192 258.9
[M+K]+ 673.37126 248.4
[M+H-H2O]+ 617.40536 247.6
[M+HCOO]- 679.40630 240.1
[M+CH3COO]- 693.42195 264.1
[M+Na-2H]- 655.38277 242.2
[M]+ 634.40755 246.4
[M]- 634.40865 246.4
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.