CID 44566654

Neritaloside

Structural Information

Molecular Formula
C32H48O10
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]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O
InChI
InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+,31-,32+/m1/s1
InChIKey
UZQOZJNEDXAJEZ-VZJXLKLWSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

133
Patents

592.32477 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33205 235.4
[M+Na]+ 615.31399 236.3
[M-H]- 591.31749 241.7
[M+NH4]+ 610.35859 245.5
[M+K]+ 631.28793 236.2
[M+H-H2O]+ 575.32203 231.3
[M+HCOO]- 637.32297 231.5
[M+CH3COO]- 651.33862 256.7
[M+Na-2H]- 613.29944 228.4
[M]+ 592.32422 233.0
[M]- 592.32532 233.0
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