CID 71467917

Methyl (1r,8r,9s,14r,16s,18s,19s,20s,22r)-8,14-dihydroxy-16,29-dimethyl-6,24-dioxo-5,13,17,25,30-pentaoxaoctacyclo[20.6.2.13,7.01,20.09,18.010,15.023,28.019,31]hentriaconta-2,7(31),10(15),23(28)-tetraene-9-carboxylate

Structural Information

Molecular Formula
C30H32O11
SMILES
C[C@H]1C2=C(CCO[C@H]2O)[C@]3([C@@H](O1)[C@H]4[C@@H]5C[C@@H]6C7=C([C@@]5(C=C8C4=C([C@H]3O)C(=O)OC8)C(O6)C)CCOC7=O)C(=O)OC
InChI
InChI=1S/C30H32O11/c1-11-18-15(5-7-37-25(18)32)30(28(35)36-3)23(31)22-19-13(10-39-27(22)34)9-29-12(2)41-17(8-16(29)21(19)24(30)40-11)20-14(29)4-6-38-26(20)33/h9,11-12,16-17,21,23-25,31-32H,4-8,10H2,1-3H3/t11-,12?,16-,17+,21-,23+,24-,25+,29+,30-/m0/s1
InChIKey
PLJARIZFDGWDDP-RHGNJDANSA-N
Compound name
methyl (1R,8R,9S,14R,16S,18S,19S,20S,22R)-8,14-dihydroxy-16,29-dimethyl-6,24-dioxo-5,13,17,25,30-pentaoxaoctacyclo[20.6.2.13,7.01,20.09,18.010,15.023,28.019,31]hentriaconta-2,7(31),10(15),23(28)-tetraene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.19446 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.20174 212.4
[M+Na]+ 591.18368 212.1
[M-H]- 567.18718 213.8
[M+NH4]+ 586.22828 218.2
[M+K]+ 607.15762 216.7
[M+H-H2O]+ 551.19172 196.5
[M+HCOO]- 613.19266 197.1
[M+CH3COO]- 627.20831 213.8
[M+Na-2H]- 589.16913 249.5
[M]+ 568.19391 238.4
[M]- 568.19501 238.4
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.