CID 482160

Hederacolchiside a'

Structural Information

Molecular Formula
C47H76O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)OC3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O
InChI
InChI=1S/C47H76O16/c1-22-30(50)32(52)34(54)38(59-22)62-36-26(20-48)60-39(35(55)33(36)53)63-37-31(51)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34+,35+,36+,37?,38-,39?,40-,44-,45+,46+,47-/m0/s1
InChIKey
CMPXQQJQDODIKN-LPJDNSPBSA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

896.51337 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.52065 301.9
[M+Na]+ 919.50259 303.6
[M-H]- 895.50609 296.6
[M+NH4]+ 914.54719 301.5
[M+K]+ 935.47653 293.9
[M+H-H2O]+ 879.51063 294.8
[M+HCOO]- 941.51157 302.3
[M+CH3COO]- 955.52722 304.8
[M+Na-2H]- 917.48804 325.9
[M]+ 896.51282 305.5
[M]- 896.51392 305.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.