CID 131752504

28-glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide]

Structural Information

Molecular Formula
C48H74O20
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(CO5)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)OC)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
InChI
InChI=1S/C48H74O20/c1-43(2)25-10-13-47(6)26(45(25,4)12-11-27(43)65-40-34(57)35(33(56)36(67-40)37(58)59)66-38-31(54)28(51)23(50)20-63-38)9-8-21-22-18-44(3,41(60)62-7)14-16-48(22,17-15-46(21,47)5)42(61)68-39-32(55)30(53)29(52)24(19-49)64-39/h8,22-36,38-40,49-57H,9-20H2,1-7H3,(H,58,59)
InChIKey
KYRYOPAMFZUNMD-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-6-[[11-methoxycarbonyl-4,4,6a,6b,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-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

970.47736 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.48464 312.5
[M+Na]+ 993.46658 312.7
[M-H]- 969.47008 309.0
[M+NH4]+ 988.51118 312.0
[M+K]+ 1009.4405 303.0
[M+H-H2O]+ 953.47462 305.1
[M+HCOO]- 1015.4756 312.5
[M+CH3COO]- 1029.4912 314.7
[M+Na-2H]- 991.45203 336.7
[M]+ 970.47681 315.9
[M]- 970.47791 315.9
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

No patent data available for this compound.