CID 131752549

Saponin s13

Structural Information

Molecular Formula
C75H116O34
SMILES
CCC(C)C(=O)OC1C(OC(C(C1OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)C)O)OC(=O)C(C)CC)OC(=O)C)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)COC(=O)C)OC9C(C(C(C(O9)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C(=O)OC)C
InChI
InChI=1S/C75H116O34/c1-15-31(3)61(91)103-53-34(6)98-67(59(57(53)107-64-52(88)48(84)46(82)40(29-77)101-64)108-66-58(99-36(8)79)54(44(80)33(5)97-66)104-62(92)32(4)16-2)109-69(94)75-25-23-70(9,68(93)95-14)27-38(75)37-17-18-42-71(10)21-20-43(72(11,30-96-35(7)78)41(71)19-22-74(42,13)73(37,12)24-26-75)102-65-56(50(86)49(85)55(105-65)60(89)90)106-63-51(87)47(83)45(81)39(28-76)100-63/h17,31-34,38-59,63-67,76-77,80-88H,15-16,18-30H2,1-14H3,(H,89,90)
InChIKey
CRFMJTZRXVWVJF-UHFFFAOYSA-N
Compound name
6-[[8a-[3-[3-acetyloxy-5-hydroxy-6-methyl-4-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-5-(2-methylbutanoyloxy)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-(acetyloxymethyl)-11-methoxycarbonyl-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1560.7347 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1561.7420 385.5
[M+Na]+ 1583.7239 383.6
[M+NH4]+ 1578.7685 386.5
[M+K]+ 1599.6979 387.7
[M-H]- 1559.7274 383.3
[M+Na-2H]- 1581.7094 410.2
[M]+ 1560.7342 386.6
[M]- 1560.7352 386.6
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.