CID 101514322

(2s,4s,6s,7r,10r,11r,13s,14r,16r)-6-[(2r,3r)-2,3-dihydroxy-6-methylheptan-2-yl]-13-hydroxy-7,11-dimethyl-14-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-1(18)-en-17-one

Structural Information

Molecular Formula
C33H52O11
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1C[C@H]2[C@@]3([C@@]1(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O2)O)O
InChI
InChI=1S/C33H52O11/c1-15(2)6-7-24(37)32(5,41)23-12-25-33(44-25)17-10-19(35)18-11-21(42-29-28(40)27(39)26(38)22(14-34)43-29)20(36)13-30(18,3)16(17)8-9-31(23,33)4/h10,15-16,18,20-29,34,36-41H,6-9,11-14H2,1-5H3/t16-,18-,20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,30+,31+,32+,33-/m0/s1
InChIKey
DXNDVPXPNDDWTO-IEAOMMROSA-N
Compound name
(2S,4S,6S,7R,10R,11R,13S,14R,16R)-6-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-13-hydroxy-7,11-dimethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-1(18)-en-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.35095 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.35823 228.9
[M+Na]+ 647.34017 234.2
[M-H]- 623.34367 226.0
[M+NH4]+ 642.38477 230.5
[M+K]+ 663.31411 229.6
[M+H-H2O]+ 607.34821 216.8
[M+HCOO]- 669.34915 232.6
[M+CH3COO]- 683.36480 261.1
[M+Na-2H]- 645.32562 249.6
[M]+ 624.35040 234.1
[M]- 624.35150 234.1
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.