CID 101514322

Schembl30654750

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

1
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

patents stripe