CID 197989

Purpurea glycoside a

Structural Information

Molecular Formula
C47H74O18
SMILES
C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8(C7(CC[C@@H]8C9=CC(=O)OC9)O)C)C)C)O)O
InChI
InChI=1S/C47H74O18/c1-21-38(51)30(49)16-35(58-21)65-43-23(3)60-36(18-32(43)62-37-17-31(39(52)22(2)59-37)63-44-42(55)41(54)40(53)33(19-48)64-44)61-26-8-11-45(4)25(15-26)6-7-29-28(45)9-12-46(5)27(10-13-47(29,46)56)24-14-34(50)57-20-24/h14,21-23,25-33,35-44,48-49,51-56H,6-13,15-20H2,1-5H3/t21-,22-,23-,25-,26+,27-,28+,29-,30+,31+,32+,33-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45+,46-,47?/m1/s1
InChIKey
WJOCFXCSQDOQQR-MIKBVDKDSA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

926.4875 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.49478 300.5
[M+Na]+ 949.47672 300.5
[M-H]- 925.48022 296.2
[M+NH4]+ 944.52132 300.7
[M+K]+ 965.45066 305.2
[M+H-H2O]+ 909.48476 297.0
[M+HCOO]- 971.48570 301.2
[M+CH3COO]- 985.50135 303.6
[M+Na-2H]- 947.46217 320.8
[M]+ 926.48695 302.3
[M]- 926.48805 302.3
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