CID 131751649

78887-73-7

Structural Information

Molecular Formula
C42H70O13
SMILES
CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)C(C(C=C(C)C)O)O
InChI
InChI=1S/C42H70O13/c1-20(2)17-25(44)30(45)21(3)22-13-14-42(8)28-11-9-23-24(40(28,6)15-16-41(22,42)7)10-12-29(39(23,4)5)55-38-36(51)34(49)32(47)27(54-38)19-52-37-35(50)33(48)31(46)26(18-43)53-37/h9,17,21-22,24-38,43-51H,10-16,18-19H2,1-8H3
InChIKey
MIVTTWSEHJAYFE-UHFFFAOYSA-N
Compound name
2-[[6-[[17-(3,4-dihydroxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

782.4816 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.48888 272.0
[M+Na]+ 805.47082 274.3
[M-H]- 781.47432 270.1
[M+NH4]+ 800.51542 273.1
[M+K]+ 821.44476 269.3
[M+H-H2O]+ 765.47886 261.0
[M+HCOO]- 827.47980 274.2
[M+CH3COO]- 841.49545 277.4
[M+Na-2H]- 803.45627 295.5
[M]+ 782.48105 280.8
[M]- 782.48215 280.8
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.