CID 73093046

Acetyljujuboside b

Structural Information

Molecular Formula
C54H86O22
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC(=O)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O
InChI
InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3
InChIKey
JCNHTOHJIDUGID-UHFFFAOYSA-N
Compound name
[3,4-dihydroxy-6-[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-methyloxan-2-yl)oxyoxan-4-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1086.561 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.5683 328.5
[M+Na]+ 1109.5502 327.6
[M-H]- 1085.5537 326.5
[M+NH4]+ 1104.5948 329.0
[M+K]+ 1125.5242 329.1
[M+H-H2O]+ 1069.5583 329.2
[M+HCOO]- 1131.5592 328.8
[M+CH3COO]- 1145.5749 330.5
[M+Na-2H]- 1107.5357 349.7
[M]+ 1086.5605 331.5
[M]- 1086.5615 331.5
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