CID 3071390

87834-10-4

Structural Information

Molecular Formula
C50H78O19
SMILES
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O)C
InChI
InChI=1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3
InChIKey
XZQXLJBNWHQGAB-UHFFFAOYSA-N
Compound name
[6-[3-acetyloxy-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]oxan-4-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

982.51373 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.52101 312.8
[M+Na]+ 1005.5029 311.3
[M-H]- 981.50645 311.2
[M+NH4]+ 1000.5476 313.0
[M+K]+ 1021.4769 311.6
[M+H-H2O]+ 965.51099 309.8
[M+HCOO]- 1027.5119 313.3
[M+CH3COO]- 1041.5276 315.4
[M+Na-2H]- 1003.4884 332.2
[M]+ 982.51318 316.4
[M]- 982.51428 316.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.