CID 4483038

2-[2-[[16-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C57H94O27
SMILES
CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(=C)COC1C(C(C(C(O1)CO)O)O)O)O
InChI
InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3
InChIKey
FNDDEEUISKKDMU-UHFFFAOYSA-N
Compound name
2-[2-[[16-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1210.5983 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.6056 335.8
[M+Na]+ 1233.5875 337.5
[M-H]- 1209.5910 334.5
[M+NH4]+ 1228.6321 337.4
[M+K]+ 1249.5615 341.7
[M+H-H2O]+ 1193.5956 340.1
[M+HCOO]- 1255.5965 336.9
[M+CH3COO]- 1269.6122 338.3
[M+Na-2H]- 1231.5730 361.4
[M]+ 1210.5978 337.7
[M]- 1210.5988 337.7
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.