CID 168010348

(1r,3s,5e,11r,12s,13r,15s,16r,17s,19s)-11-[(2s,3s,4s)-3-hydroxy-6-[(2s,4r,6s)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2r,3s,4r,5s)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

Structural Information

Molecular Formula
C46H78O15
SMILES
C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@@H]2[C@H]([C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]3CC=C[C@H](O3)C[C@H](C/C=C(/C=CC(=O)O2)\C)O[C@@H]4[C@H]([C@@H]([C@H](CO4)O)O)O)OC)CO)OC)OC)C)O)OC
InChI
InChI=1S/C46H78O15/c1-26-13-16-34(60-46-44(52)43(51)37(48)25-57-46)20-31-11-10-12-32(59-31)22-39(55-8)36(24-47)40(56-9)23-38(54-7)29(4)45(61-41(49)18-14-26)30(5)42(50)27(2)15-17-33-21-35(53-6)19-28(3)58-33/h10-11,13-14,18,27-40,42-48,50-52H,12,15-17,19-25H2,1-9H3/b18-14?,26-13+/t27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37-,38+,39-,40-,42-,43+,44-,45-,46+/m0/s1
InChIKey
QRNJWCXUTNJCFF-AHIUYFIHSA-N
Compound name
(1R,3S,5E,11R,12S,13R,15S,16R,17S,19S)-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.53406 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.54134 310.2
[M+Na]+ 893.52328 311.1
[M-H]- 869.52678 305.9
[M+NH4]+ 888.56788 309.3
[M+K]+ 909.49722 298.0
[M+H-H2O]+ 853.53132 291.9
[M+HCOO]- 915.53226 309.7
[M+CH3COO]- 929.54791 312.0
[M+Na-2H]- 891.50873 333.0
[M]+ 870.53351 318.8
[M]- 870.53461 318.8
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.