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 403.8
[M+Na]+ 1583.7239 402.6
[M-H]- 1559.7274 409.0
[M+NH4]+ 1578.7685 404.4
[M+K]+ 1599.6979 390.2
[M+H-H2O]+ 1543.7320 399.7
[M+HCOO]- 1605.7329 402.6
[M+CH3COO]- 1619.7486 402.2
[M+Na-2H]- 1581.7094 433.0
[M]+ 1560.7342 406.8
[M]- 1560.7352 406.8
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

No patent data available for this compound.