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 267.4
[M+Na]+ 827.41882 269.5
[M-H]- 803.42232 273.2
[M+NH4]+ 822.46342 271.1
[M+K]+ 843.39276 266.5
[M+H-H2O]+ 787.42686 258.2
[M+HCOO]- 849.42780 272.1
[M+CH3COO]- 863.44345 275.2
[M+Na-2H]- 825.40427 293.3
[M]+ 804.42905 288.8
[M]- 804.43015 288.8
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.