CID 475554

Undecylglycyrrhizin sodium sulfate

Structural Information

Molecular Formula
C53H84O31S5
SMILES
CCCCCCCCCCCOC(=O)[C@]1(CCC2(CC[C@@]3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C)C)C2C1)C)C)C
InChI
InChI=1S/C53H84O31S5/c1-9-10-11-12-13-14-15-16-17-26-75-47(59)50(5)23-22-49(4)24-25-52(7)29(30(49)28-50)27-31(54)42-51(6)20-19-33(48(2,3)32(51)18-21-53(42,52)8)76-45-40(36(82-87(66,67)68)34(80-85(60,61)62)38(77-45)43(55)56)79-46-41(84-89(72,73)74)37(83-88(69,70)71)35(81-86(63,64)65)39(78-46)44(57)58/h27,30,32-42,45-46H,9-26,28H2,1-8H3,(H,55,56)(H,57,58)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/t30?,32?,33?,34-,35-,36-,37-,38-,39-,40+,41+,42?,45+,46-,49?,50-,51?,52+,53?/m0/s1
InChIKey
ZEIILQUACZODGU-WNSDBVCYSA-N
Compound name
(2S,3R,4R,5R,6R)-6-[[(6bS,11S)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-undecoxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5R,6S)-6-carboxy-3,4,5-trisulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1376.36 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1377.3673 253.1
[M+Na]+ 1399.3492 260.7
[M-H]- 1375.3527 258.0
[M+NH4]+ 1394.3938 257.3
[M+K]+ 1415.3232 244.1
[M+H-H2O]+ 1359.3573 251.1
[M+HCOO]- 1421.3582 258.9
[M+CH3COO]- 1435.3739 261.8
[M+Na-2H]- 1397.3347 282.0
[M]+ 1376.3595 266.9
[M]- 1376.3605 266.9
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.