CID 6436300

Gambieric acid b

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
1
Annotation Hits

6
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]+ 1071.6615 263.3
[M+Na]+ 1093.6434 257.6
[M-H]- 1069.6469 260.2
[M+NH4]+ 1088.6880 260.1
[M+K]+ 1109.6174 258.3
[M+H-H2O]+ 1053.6515 255.1
[M+HCOO]- 1115.6524 259.3
[M+CH3COO]- 1129.6681 258.4
[M+Na-2H]- 1091.6289 256.2
[M]+ 1070.6537 259.5
[M]- 1070.6547 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.