CID 131751784

Araloside s1

Structural Information

Molecular Formula
C61H100O23
SMILES
CCCCCCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O
InChI
InChI=1S/C61H100O23/c1-9-10-11-12-13-14-25-76-50(74)48-45(72)47(81-54-49(42(69)40(67)34(28-63)79-54)83-51-43(70)38(65)32(64)29-77-51)46(73)53(82-48)80-37-18-19-58(6)35(57(37,4)5)17-20-60(8)36(58)16-15-30-31-26-56(2,3)21-23-61(31,24-22-59(30,60)7)55(75)84-52-44(71)41(68)39(66)33(27-62)78-52/h15,31-49,51-54,62-73H,9-14,16-29H2,1-8H3
InChIKey
FCQPCHWHTSQJMC-UHFFFAOYSA-N
Compound name
octyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-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-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1200.6655 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1201.6728 348.6
[M+Na]+ 1223.6547 349.5
[M-H]- 1199.6582 345.1
[M+NH4]+ 1218.6993 348.3
[M+K]+ 1239.6287 339.6
[M+H-H2O]+ 1183.6628 344.3
[M+HCOO]- 1245.6637 347.9
[M+CH3COO]- 1259.6794 349.2
[M+Na-2H]- 1221.6402 375.0
[M]+ 1200.6650 351.0
[M]- 1200.6660 351.0
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.