CID 131751997

Assamsaponin f

Structural Information

Molecular Formula
C62H94O29
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(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C
InChI
InChI=1S/C62H94O29/c1-11-25(2)52(80)91-49-50(83-27(4)68)62(24-66)29(18-57(49,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)82-26(3)67)86-56-48(90-54-43(76)41(74)39(72)32(21-64)85-54)45(44(77)46(88-56)51(78)79)87-55-47(37(70)30(69)22-81-55)89-53-42(75)40(73)38(71)31(20-63)84-53/h11-12,23,29-50,53-56,63-64,66,69-77H,13-22,24H2,1-10H3,(H,78,79)/b25-11-
InChIKey
BJFNIGZQPQQAFL-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-trihydroxy-6-(hydroxymethyl)oxan-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

110
Patents

1302.5881 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1303.595376 363.0
[M+Na]+ 1325.577318 363.0
[M-H]- 1301.580824 363.9
[M+NH4]+ 1320.621923 363.2
[M+K]+ 1341.551258 351.7
[M+H-H2O]+ 1285.585360 359.3
[M+HCOO]- 1347.586301 362.4
[M+CH3COO]- 1361.601951 363.2
[M+Na-2H]- 1323.562766 390.5
[M]+ 1302.58755142 364.8
[M]- 1302.58864858 364.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.