CID 131751194

181225-33-2

Structural Information

Molecular Formula
C42H70O12
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5/C(=C/CC=C(C)C)/C)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12+
InChIKey
QOMBXPYXWGTFNR-CIAFOILYSA-N
Compound name
2-[2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

766.48676 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.49404 268.5
[M+Na]+ 789.47598 271.4
[M-H]- 765.47948 265.2
[M+NH4]+ 784.52058 269.3
[M+K]+ 805.44992 265.8
[M+H-H2O]+ 749.48402 258.8
[M+HCOO]- 811.48496 270.6
[M+CH3COO]- 825.50061 273.9
[M+Na-2H]- 787.46143 291.6
[M]+ 766.48621 273.6
[M]- 766.48731 273.6
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.