CID 131751142

Chinenoside iv

Structural Information

Molecular Formula
C50H80O23
SMILES
CC1=C(OC2C1C3(CCC4C(C3C2)CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)O)C)C)C(CC(C)COC9C(C(C(C(O9)CO)O)O)O)CO
InChI
InChI=1S/C50H80O23/c1-19(15-65-46-41(63)37(59)36(58)31(14-52)71-46)9-21(13-51)43-20(2)33-30(70-43)12-25-23-11-27(53)26-10-22(5-7-49(26,3)24(23)6-8-50(25,33)4)69-48-42(64)38(60)44(73-47-40(62)35(57)29(55)17-67-47)32(72-48)18-68-45-39(61)34(56)28(54)16-66-45/h19,21-26,28-42,44-48,51-52,54-64H,5-18H2,1-4H3
InChIKey
VUAXPLNAPPGWDL-UHFFFAOYSA-N
Compound name
16-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-6-[1-hydroxy-4-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-19-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1048.509 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5163 315.3
[M+Na]+ 1071.4982 315.1
[M-H]- 1047.5017 312.7
[M+NH4]+ 1066.5428 316.1
[M+K]+ 1087.4722 321.6
[M+H-H2O]+ 1031.5063 314.7
[M+HCOO]- 1093.5072 316.1
[M+CH3COO]- 1107.5229 318.1
[M+Na-2H]- 1069.4837 337.8
[M]+ 1048.5085 318.2
[M]- 1048.5095 318.2
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.