CID 452867

134250-16-1

Structural Information

Molecular Formula
C42H70O13
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)(C)CO
InChI
InChI=1S/C42H70O13/c1-37(2)26-8-11-42(7)34(23(46)16-21-22-17-38(3,20-45)12-13-39(22,4)14-15-41(21,42)6)40(26,5)10-9-27(37)54-36-33(31(50)29(48)25(19-44)53-36)55-35-32(51)30(49)28(47)24(18-43)52-35/h16,22-36,43-51H,8-15,17-20H2,1-7H3/t22-,23?,24+,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,36+,38-,39+,40-,41+,42+/m0/s1
InChIKey
CGWSUZFSADHCPF-LZILMHEWSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-14-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

782.4816 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.48888 278.2
[M+Na]+ 805.47082 281.3
[M-H]- 781.47432 272.0
[M+NH4]+ 800.51542 278.0
[M+K]+ 821.44476 271.2
[M+H-H2O]+ 765.47886 269.4
[M+HCOO]- 827.47980 279.3
[M+CH3COO]- 841.49545 282.3
[M+Na-2H]- 803.45627 301.0
[M]+ 782.48105 280.4
[M]- 782.48215 280.4
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.