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 299.4
[M+Na]+ 1093.6434 299.3
[M+NH4]+ 1088.6880 299.6
[M+K]+ 1109.6174 301.8
[M-H]- 1069.6469 299.0
[M+Na-2H]- 1091.6289 302.7
[M]+ 1070.6537 299.2
[M]- 1070.6547 299.2
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.