CID 14187144

Ampeloside bf1

Structural Information

Molecular Formula
C51H86O26
SMILES
CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
InChI
InChI=1S/C51H86O26/c1-18(17-69-45-39(64)36(61)33(58)28(13-52)71-45)5-8-51(68)19(2)32-27(77-51)10-22-20-9-24(56)23-11-26(25(57)12-50(23,4)21(20)6-7-49(22,32)3)70-46-41(66)38(63)43(31(16-55)74-46)75-48-42(67)44(35(60)30(15-54)73-48)76-47-40(65)37(62)34(59)29(14-53)72-47/h18-48,52-68H,5-17H2,1-4H3
InChIKey
RPLNTGAJLNTPGI-UHFFFAOYSA-N
Compound name
16-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,15,19-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1114.5408 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.5481 322.1
[M+Na]+ 1137.5300 323.0
[M-H]- 1113.5335 319.5
[M+NH4]+ 1132.5746 323.0
[M+K]+ 1153.5040 328.4
[M+H-H2O]+ 1097.5381 323.8
[M+HCOO]- 1159.5390 322.8
[M+CH3COO]- 1173.5547 324.6
[M+Na-2H]- 1135.5155 345.3
[M]+ 1114.5403 320.8
[M]- 1114.5413 320.8
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