CID 23815374

Compound np-000955

Structural Information

Molecular Formula
C47H76O16
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3O[C@H]4CC[C@]5(C(C4(C)C)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H76O16/c1-21-29(50)31(52)34(55)39(59-21)62-36-30(51)24(48)20-58-40(36)63-37-33(54)32(53)35(38(56)57)61-41(37)60-28-13-14-45(7)25(43(28,4)5)12-15-47(9)26(45)11-10-22-23-18-42(2,3)19-27(49)44(23,6)16-17-46(22,47)8/h10,21,23-37,39-41,48-55H,11-20H2,1-9H3,(H,56,57)/t21?,23?,24?,25?,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,44+,45-,46+,47+/m0/s1
InChIKey
AVJNWIDNAJCPRK-AHDPYWBXSA-N
Compound name
6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

896.51337 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.520646 301.7
[M+Na]+ 919.502588 303.7
[M-H]- 895.506094 296.6
[M+NH4]+ 914.547193 301.6
[M+K]+ 935.476528 293.7
[M+H-H2O]+ 879.510630 295.1
[M+HCOO]- 941.511571 302.3
[M+CH3COO]- 955.527221 304.8
[M+Na-2H]- 917.488036 326.3
[M]+ 896.51282142 305.9
[M]- 896.51391858 305.9
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.