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 291.2
[M+Na]+ 881.50216 287.0
[M-H]- 857.50566 283.8
[M+NH4]+ 876.54676 287.7
[M+K]+ 897.47610 271.3
[M+H-H2O]+ 841.51020 274.6
[M+HCOO]- 903.51114 288.5
[M+CH3COO]- 917.52679 291.1
[M+Na-2H]- 879.48761 306.0
[M]+ 858.51239 295.2
[M]- 858.51349 295.2
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.