CID 6436300

Brn 5902437

Structural Information

Molecular Formula
C60H94O16
SMILES
C[C@H]1C[C@@H](O[C@H]1[C@@H](C)CC(=O)O)C[C@H](C[C@H]2[C@@](CC[C@H]3[C@H](O2)C[C@H]4[C@](O3)(C[C@]5([C@H](O4)CC[C@H]6[C@H](O5)C/C=C\[C@@H]([C@H]7[C@H](O6)C[C@H]8[C@](O7)([C@H]([C@H]9[C@H](O8)C[C@]1([C@H](O9)CC(=C)[C@H](O1)C/C(=C/[C@@H](C)CO)/C)C)O)C)C)C)C)(C)O)O
InChI
InChI=1S/C60H94O16/c1-31(19-32(2)29-61)20-42-34(4)22-48-57(8,75-42)28-45-54(72-48)55(65)60(11)50(70-45)27-44-53(76-60)33(3)13-12-14-40-39(68-44)15-16-46-58(9,73-40)30-59(10)49(71-46)26-43-41(74-59)17-18-56(7,66)47(69-43)25-37(62)24-38-21-35(5)52(67-38)36(6)23-51(63)64/h12-13,19,32-33,35-50,52-55,61-62,65-66H,4,14-18,20-30H2,1-3,5-11H3,(H,63,64)/b13-12-,31-19+/t32-,33+,35+,36+,37-,38-,39+,40-,41+,42-,43-,44-,45-,46-,47+,48-,49+,50+,52-,53+,54-,55+,56+,57+,58+,59-,60+/m1/s1
InChIKey
PLNXKBYHTXJJIY-ZAXYGDKESA-N
Compound name
(3S)-3-[(2R,3S,5R)-5-[(2R)-3-[(1S,3R,5S,7R,9S,11R,14R,16S,17S,18R,20S,21S,22Z,25R,27S,29R,31S,34S,35S,37R,39S,41R)-17,34-dihydroxy-11-[(E,4R)-5-hydroxy-2,4-dimethylpent-2-enyl]-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.03,20.05,18.07,16.09,14.027,41.029,39.031,37]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1070.6542 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.661476 263.3
[M+Na]+ 1093.643418 257.6
[M-H]- 1069.646924 260.2
[M+NH4]+ 1088.688023 260.1
[M+K]+ 1109.617358 258.3
[M+H-H2O]+ 1053.651460 255.1
[M+HCOO]- 1115.652401 259.3
[M+CH3COO]- 1129.668051 258.4
[M+Na-2H]- 1091.628866 256.2
[M]+ 1070.65365142 259.5
[M]- 1070.65474858 259.5
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.