CID 6436235

Cytovaricin

Structural Information

Molecular Formula
C47H80O16
SMILES
CC[C@H](C[C@H]1[C@H](CC[C@]2(O1)C[C@H]3[C@@H]([C@@H](O2)C[C@]4([C@@H](C[C@@H](CO4)C)/C=C/CCC[C@@]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@](/C=C/C(=O)O3)(C)O)O)C)O)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O)OC)O)(C)O)O)C)C)O
InChI
InChI=1S/C47H80O16/c1-10-32(48)21-33-27(3)15-19-46(62-33)23-35-28(4)36(63-46)24-47(56)31(20-26(2)25-58-47)14-12-11-13-17-44(7,54)43(53)41(61-38-22-34(57-9)40(51)30(6)59-38)39(50)29(5)42(52)45(8,55)18-16-37(49)60-35/h12,14,16,18,26-36,38-43,48,50-56H,10-11,13,15,17,19-25H2,1-9H3/b14-12+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,38-,39+,40+,41-,42-,43+,44+,45+,46+,47-/m0/s1
InChIKey
NORZLTHXFWGSAT-TUHQYYMQSA-N
Compound name
(1S,3S,5'S,6S,6'S,8S,9E,14R,15R,16S,17R,18S,19S,20R,21E,25S,27R,29R)-3,14,15,17,19,20-hexahydroxy-6'-[(2R)-2-hydroxybutyl]-16-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

210
Patents

900.5446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.55188 292.1
[M+Na]+ 923.53382 288.7
[M+NH4]+ 918.57842 290.1
[M+K]+ 939.50776 296.7
[M-H]- 899.53732 284.0
[M+Na-2H]- 921.51927 308.5
[M]+ 900.54405 288.9
[M]- 900.54515 288.9
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

patents stripe