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 243.1
[M+Na]+ 627.42312 244.9
[M+NH4]+ 622.46772 251.5
[M+K]+ 643.39706 236.4
[M-H]- 603.42662 243.1
[M+Na-2H]- 625.40857 239.6
[M]+ 604.43335 243.3
[M]- 604.43445 243.3
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.