CID 10816404

Narizoside

Structural Information

Molecular Formula
C31H46O8
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(CC=C5C6=CC(=O)OC6)O)C)C)OC)OC)O
InChI
InChI=1S/C31H46O8/c1-17-25(33)26(35-4)27(36-5)28(38-17)39-20-8-11-29(2)19(15-20)6-7-23-22(29)9-12-30(3)21(10-13-31(23,30)34)18-14-24(32)37-16-18/h10,14,17,19-20,22-23,25-28,33-34H,6-9,11-13,15-16H2,1-5H3/t17-,19-,20+,22+,23-,25+,26+,27-,28+,29+,30-,31+/m1/s1
InChIKey
RICACBKPZFLFFK-VFBKJSQWSA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

546.3193 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.32658 228.2
[M+Na]+ 569.30852 231.0
[M-H]- 545.31202 236.4
[M+NH4]+ 564.35312 241.1
[M+K]+ 585.28246 229.3
[M+H-H2O]+ 529.31656 222.3
[M+HCOO]- 591.31750 228.4
[M+CH3COO]- 605.33315 233.2
[M+Na-2H]- 567.29397 222.5
[M]+ 546.31875 226.2
[M]- 546.31985 226.2
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

patents stripe