CID 50207

68508-45-2

Structural Information

Molecular Formula
C43H64O14
SMILES
CCOC(=O)C1[C@@H](CC(O1)C2([C@@H](C(C3(O2)C(C=CC4(O3)[C@@H](C[C@@H]([C@H](O4)C(C)C(=O)[C@@H](C)C([C@H](C)CC(C)C5=C(C(=C(C=C5)C)O)C(=O)O)O)C)C)O)C)OC)C)O
InChI
InChI=1S/C43H64O14/c1-12-53-40(51)37-29(44)19-31(54-37)41(10)38(52-11)27(9)43(56-41)30(45)15-16-42(57-43)24(6)18-23(5)36(55-42)26(8)35(48)25(7)33(46)22(4)17-21(3)28-14-13-20(2)34(47)32(28)39(49)50/h13-16,21-27,29-31,33,36-38,44-47H,12,17-19H2,1-11H3,(H,49,50)/t21?,22-,23+,24-,25+,26?,27?,29-,30?,31?,33?,36+,37?,38-,41?,42?,43?/m1/s1
InChIKey
HENKHDHCZSYXMA-YUQGXNEJSA-N
Compound name
6-[(4R,6S)-8-[(2R,9S,10S,12R)-3-[(4R)-5-ethoxycarbonyl-4-hydroxyoxolan-2-yl]-15-hydroxy-2-methoxy-1,3,10,12-tetramethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.4296 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.43688 271.5
[M+Na]+ 827.41882 271.8
[M+NH4]+ 822.46342 272.0
[M+K]+ 843.39276 275.7
[M-H]- 803.42232 265.9
[M+Na-2H]- 825.40427 287.3
[M]+ 804.42905 270.5
[M]- 804.43015 270.5
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.