CID 131752700

2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C36H60O7
SMILES
CC(=CC/C=C(/C)\C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)C
InChI
InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-
InChIKey
PHLXREOMFNVWOH-NHDPSOOVSA-N
Compound name
2-(hydroxymethyl)-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

604.4339 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.44118 247.3
[M+Na]+ 627.42312 247.7
[M-H]- 603.42662 246.2
[M+NH4]+ 622.46772 258.1
[M+K]+ 643.39706 243.6
[M+H-H2O]+ 587.43116 243.7
[M+HCOO]- 649.43210 237.9
[M+CH3COO]- 663.44775 259.8
[M+Na-2H]- 625.40857 238.1
[M]+ 604.43335 240.8
[M]- 604.43445 240.8
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.