CID 131751575

86264-32-6

Structural Information

Molecular Formula
C54H90O21
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CC4(C(CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)CO)C)C)C(C3OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)C)O)O)O)O)O)(C)C)C)CO)O)O)O
InChI
InChI=1S/C54H90O21/c1-23-32(58)34(60)38(64)45(68-23)73-42-28(20-55)71-47(40(66)36(42)62)70-27-19-51(7)30(12-13-53(9)31(51)11-10-25-26-18-49(3,4)14-16-54(26,22-57)17-15-52(25,53)8)50(5,6)44(27)75-48-41(67)37(63)43(29(21-56)72-48)74-46-39(65)35(61)33(59)24(2)69-46/h10,23-24,26-48,55-67H,11-22H2,1-9H3
InChIKey
IQEJZVREAFVGNP-UHFFFAOYSA-N
Compound name
2-[6-[[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

1074.5974 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.6047 318.5
[M+Na]+ 1097.5866 313.8
[M+NH4]+ 1092.6312 316.4
[M+K]+ 1113.5606 322.6
[M-H]- 1073.5901 311.3
[M+Na-2H]- 1095.5721 336.2
[M]+ 1074.5969 315.6
[M]- 1074.5979 315.6
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