CID 131751459

28-glucosylarjunolate 3-[rhamnosyl-(1->3)-glucuronide]

Structural Information

Molecular Formula
C48H76O20
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(CC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)C(=O)O)O)O)O)O
InChI
InChI=1S/C48H76O20/c1-20-27(52)29(54)31(56)39(63-20)65-35-33(58)36(38(60)61)66-41(34(35)59)67-37-23(51)17-44(4)25(45(37,5)19-50)10-11-47(7)26(44)9-8-21-22-16-43(2,3)12-14-48(22,15-13-46(21,47)6)42(62)68-40-32(57)30(55)28(53)24(18-49)64-40/h8,20,22-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)
InChIKey
HELVNAROXHFAIE-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-6-[[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

972.493 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.50028 310.5
[M+Na]+ 995.48222 311.8
[M-H]- 971.48572 306.4
[M+NH4]+ 990.52682 310.3
[M+K]+ 1011.4562 302.5
[M+H-H2O]+ 955.49026 304.6
[M+HCOO]- 1017.4912 310.8
[M+CH3COO]- 1031.5069 313.0
[M+Na-2H]- 993.46767 335.5
[M]+ 972.49245 313.1
[M]- 972.49355 313.1
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