CID 154699908

(1s,4r,5'r,7s,8s,11e,13z,15s,16s,17z,20s,22s,26r)-7,26-dihydroxy-16-[(2r,4s,5s,6s)-5-[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6,15,17-trimethyl-5'-propan-2-ylspiro[2,21-dioxatetracyclo[18.3.2.14,8.011,26]hexacosa-5,11,13,17-tetraene-22,2'-oxane]-3-one

Structural Information

Molecular Formula
C48H74O13
SMILES
C[C@H]1/C=C\C=C\2/CC[C@@H]3[C@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4CC[C@@H](C/C=C(\[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)/C)O[C@]7(C4)CC[C@@H](CO7)C(C)C)O
InChI
InChI=1S/C48H74O13/c1-26(2)32-19-20-47(55-25-32)24-35-17-16-34(61-47)15-13-28(4)44(27(3)11-10-12-33-14-18-36-42(49)29(5)21-37(46(51)58-35)48(33,36)52)59-41-23-39(54-9)45(31(7)57-41)60-40-22-38(53-8)43(50)30(6)56-40/h10-13,21,26-27,30-32,34-45,49-50,52H,14-20,22-25H2,1-9H3/b11-10-,28-13-,33-12+/t27-,30-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,47-,48+/m0/s1
InChIKey
QSENXEKZWYFFJK-YVDCTSJZSA-N
Compound name
(1S,4R,5'R,7S,8S,11E,13Z,15S,16S,17Z,20S,22S,26R)-7,26-dihydroxy-16-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6,15,17-trimethyl-5'-propan-2-ylspiro[2,21-dioxatetracyclo[18.3.2.14,8.011,26]hexacosa-5,11,13,17-tetraene-22,2'-oxane]-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

858.51294 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.52022 280.3
[M+Na]+ 881.50216 279.2
[M+NH4]+ 876.54676 279.2
[M+K]+ 897.47610 286.6
[M-H]- 857.50566 274.1
[M+Na-2H]- 879.48761 292.8
[M]+ 858.51239 277.9
[M]- 858.51349 277.9
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.