CID 21764985

4hf9adm3yj

Structural Information

Molecular Formula
C33H54O8
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
InChI
InChI=1S/C33H54O8/c1-19(8-6-14-32(3,4)39)24-12-13-25-21(9-7-15-33(24,25)5)10-11-22-16-23(17-26(35)20(22)2)40-31-30(38)29(37)28(36)27(18-34)41-31/h10-11,19,23-31,34-39H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24-,25+,26+,27-,28-,29+,30-,31-,33-/m1/s1
InChIKey
UCQHUTIFFMTBFB-DAHKFYDDSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.3819 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.38918 243.0
[M+Na]+ 601.37112 239.8
[M-H]- 577.37462 242.5
[M+NH4]+ 596.41572 245.8
[M+K]+ 617.34506 235.7
[M+H-H2O]+ 561.37916 238.5
[M+HCOO]- 623.38010 237.0
[M+CH3COO]- 637.39575 251.0
[M+Na-2H]- 599.35657 231.6
[M]+ 578.38135 234.0
[M]- 578.38245 234.0
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.