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]+ 561.233046 207.8
[M+Na]+ 583.214988 215.5
[M-H]- 559.218494 216.2
[M+NH4]+ 578.259593 216.6
[M+K]+ 599.188928 219.1
[M+H-H2O]+ 543.223030 205.0
[M+HCOO]- 605.223971 196.9
[M+CH3COO]- 619.239621 213.4
[M+Na-2H]- 581.200436 240.1
[M]+ 560.22522142 224.7
[M]- 560.22631858 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.