CID 73814680

Medinoside e

Structural Information

Molecular Formula
C54H88O23
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4C(C(C(OC4OC5CCC6(C(C5(C)CO)CCC7(C6CC=C8C7(CCC9(C8CC(CC9O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C54H88O23/c1-22-31(59)34(62)39(67)45(70-22)75-41-35(63)32(60)25(19-55)71-46(41)76-42-36(64)33(61)26(20-56)72-47(42)77-43-38(66)37(65)40(44(68)69)74-48(43)73-30-12-13-51(5)27(52(30,6)21-57)11-14-54(8)28(51)10-9-23-24-17-49(2,3)18-29(58)50(24,4)15-16-53(23,54)7/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)
InChIKey
MKVWMTXPXIMJMK-UHFFFAOYSA-N
Compound name
5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1104.5717 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.5790 331.6
[M+Na]+ 1127.5609 333.7
[M-H]- 1103.5644 327.5
[M+NH4]+ 1122.6055 331.7
[M+K]+ 1143.5349 324.9
[M+H-H2O]+ 1087.5690 329.4
[M+HCOO]- 1149.5699 331.7
[M+CH3COO]- 1163.5856 333.3
[M+Na-2H]- 1125.5464 358.2
[M]+ 1104.5712 333.4
[M]- 1104.5722 333.4
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