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
2
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]+ 859.520216 291.2
[M+Na]+ 881.502158 287.0
[M-H]- 857.505664 283.8
[M+NH4]+ 876.546763 287.7
[M+K]+ 897.476098 271.3
[M+H-H2O]+ 841.510200 274.6
[M+HCOO]- 903.511141 288.5
[M+CH3COO]- 917.526791 291.1
[M+Na-2H]- 879.487606 306.0
[M]+ 858.51239142 295.2
[M]- 858.51348858 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.