CID 131751383

Protoprimulagenin a 3-[glucosyl-(1->3)-galactosyl-(1->4)-[rhamnosyl-(1->2)]-glucuronide]

Structural Information

Molecular Formula
C54H86O23
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CCC67C5(CC(=O)C8(C6CC(CC8)(C)C)CO7)C)C)C)C(=O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C54H86O23/c1-22-30(58)33(61)35(63)44(70-22)76-41-37(65)40(75-46-38(66)39(32(60)24(20-56)72-46)74-45-36(64)34(62)31(59)23(19-55)71-45)42(43(67)68)77-47(41)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-27,29-42,44-47,55-56,58-66H,9-21H2,1-8H3,(H,67,68)
InChIKey
PDEIVZBSQXMHKN-UHFFFAOYSA-N
Compound name
3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-hydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1102.556 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1103.5633 337.5
[M+Na]+ 1125.5452 338.1
[M-H]- 1101.5487 334.2
[M+NH4]+ 1120.5898 337.5
[M+K]+ 1141.5192 333.3
[M+H-H2O]+ 1085.5533 337.1
[M+HCOO]- 1147.5542 337.3
[M+CH3COO]- 1161.5699 338.7
[M+Na-2H]- 1123.5307 360.4
[M]+ 1102.5555 338.4
[M]- 1102.5565 338.4
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

No patent data available for this compound.