CID 441861

Labriformidin

Structural Information

Molecular Formula
C29H36O11
SMILES
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O
InChI
InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-17,19,21-22,24,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1
InChIKey
WSTYKMSHUMUSAY-HBXZBPGDSA-N
Compound name
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosane-4,22-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.22577 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.23305 207.8
[M+Na]+ 583.21499 215.5
[M-H]- 559.21849 216.2
[M+NH4]+ 578.25959 216.6
[M+K]+ 599.18893 219.1
[M+H-H2O]+ 543.22303 205.0
[M+HCOO]- 605.22397 196.9
[M+CH3COO]- 619.23962 213.4
[M+Na-2H]- 581.20044 240.1
[M]+ 560.22522 224.7
[M]- 560.22632 224.7
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.