CID 85137972

146445-91-2

Structural Information

Molecular Formula
C47H76O18
SMILES
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)(C)O)C
InChI
InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)59-20-46)62-41-37(64-40-35(56)33(54)31(52)26(17-49)61-40)36(24(50)18-58-41)63-39-34(55)32(53)30(51)25(16-48)60-39/h14,22-41,48-57H,8-13,15-20H2,1-7H3
InChIKey
DFFIGKBKMNZWMC-UHFFFAOYSA-N
Compound name
2-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

928.5032 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.51048 304.0
[M+Na]+ 951.49242 303.6
[M-H]- 927.49592 300.4
[M+NH4]+ 946.53702 304.1
[M+K]+ 967.46636 305.9
[M+H-H2O]+ 911.50046 302.3
[M+HCOO]- 973.50140 304.6
[M+CH3COO]- 987.51705 306.9
[M+Na-2H]- 949.47787 323.0
[M]+ 928.50265 305.1
[M]- 928.50375 305.1
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