CID 131751747

Assamsaponin b

Structural Information

Molecular Formula
C61H92O28
SMILES
C/C=C(/C)\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2OC(=O)C)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
InChI
InChI=1S/C61H92O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(70)31(68)22-80-54)87-52-41(73)37(69)30(67)21-79-52/h11-12,23,29-49,52-55,62,64,67-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11-
InChIKey
XXBBBGNRVPIJLB-GATIEOLUSA-N
Compound name
6-[[8,9-diacetyloxy-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1272.5775 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1273.5848 344.4
[M+Na]+ 1295.5667 341.5
[M+NH4]+ 1290.6113 344.3
[M+K]+ 1311.5407 348.3
[M-H]- 1271.5702 339.9
[M+Na-2H]- 1293.5522 367.1
[M]+ 1272.5770 343.8
[M]- 1272.5780 343.8
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