CID 131751384

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

Structural Information

Molecular Formula
C60H98O26
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(OC5OC6CCC7(C(C6(C)C)CCC8(C7CCC91C8(CC(C2(C9CC(CC2)(C)C)CO1)O)C)C)C)C(=O)O)O)O)CO)C)O)O)O
InChI
InChI=1S/C60H98O26/c1-23-32(63)34(65)39(70)49(77-23)82-43-25(3)79-51(41(72)38(43)69)83-44-26(21-61)80-52(47(42(44)73)85-50-40(71)35(66)33(64)24(2)78-50)86-46-37(68)36(67)45(48(74)75)84-53(46)81-31-13-14-56(8)27(55(31,6)7)11-15-57(9)28(56)12-16-60-29-19-54(4,5)17-18-59(29,22-76-60)30(62)20-58(57,60)10/h23-47,49-53,61-73H,11-22H2,1-10H3,(H,74,75)
InChIKey
GVPGCVCHXXHJLC-UHFFFAOYSA-N
Compound name
5-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1234.6346 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1235.6419 356.8
[M+Na]+ 1257.6238 358.6
[M-H]- 1233.6273 354.6
[M+NH4]+ 1252.6684 357.5
[M+K]+ 1273.5978 353.6
[M+H-H2O]+ 1217.6319 359.6
[M+HCOO]- 1279.6328 356.8
[M+CH3COO]- 1293.6485 357.7
[M+Na-2H]- 1255.6093 381.7
[M]+ 1234.6341 359.1
[M]- 1234.6351 359.1
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.