CID 133065653

Gitostin

Structural Information

Molecular Formula
C42H66O19
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H](C5C6=CC(=O)OC6)O)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O
InChI
InChI=1S/C42H66O19/c1-17-34(60-38-32(51)30(49)35(25(15-44)59-38)61-37-31(50)29(48)28(47)24(14-43)58-37)36(54-4)33(52)39(56-17)57-20-7-9-40(2)19(12-20)5-6-22-21(40)8-10-41(3)27(18-11-26(46)55-16-18)23(45)13-42(22,41)53/h11,17,19-25,27-39,43-45,47-53H,5-10,12-16H2,1-4H3/t17-,19-,20+,21+,22-,23+,24-,25-,27?,28-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,39+,40+,41-,42+/m1/s1
InChIKey
QCLOKNWFEAWYLG-WDEDQDJPSA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,14S,16S)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.4198 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.42708 286.4
[M+Na]+ 897.40902 287.1
[M-H]- 873.41252 282.2
[M+NH4]+ 892.45362 286.7
[M+K]+ 913.38296 291.3
[M+H-H2O]+ 857.41706 282.2
[M+HCOO]- 919.41800 287.5
[M+CH3COO]- 933.43365 290.3
[M+Na-2H]- 895.39447 305.8
[M]+ 874.41925 285.9
[M]- 874.42035 285.9
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

No patent data available for this compound.