CID 73157195

Matesaponin 2

Structural Information

Molecular Formula
C53H86O21
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O
InChI
InChI=1S/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3
InChIKey
ZGNBKNDOCCHRSM-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

1058.5662 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.5735 325.1
[M+Na]+ 1081.5554 326.6
[M-H]- 1057.5589 320.2
[M+NH4]+ 1076.6000 325.0
[M+K]+ 1097.5294 319.1
[M+H-H2O]+ 1041.5635 322.1
[M+HCOO]- 1103.5644 325.2
[M+CH3COO]- 1117.5801 327.0
[M+Na-2H]- 1079.5409 351.8
[M]+ 1058.5657 328.4
[M]- 1058.5667 328.4
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