CID 46186628

Schirubridilactone c

Structural Information

Molecular Formula
C29H36O11
SMILES
C[C@H]1C[C@@]2([C@H]3[C@@H](C(=O)[C@@]4([C@H]3[C@@]5(O2)C(=O)[C@@]6(CC[C@H]7[C@](O[C@H]8[C@]7(C[C@@]6(O5)CC4)OC(=O)C8)(C)CO)O)C)C)OC1=O
InChI
InChI=1S/C29H36O11/c1-13-10-28(38-21(13)33)18-14(2)20(32)23(3)7-8-25-11-26-15(24(4,12-30)36-16(26)9-17(31)37-26)5-6-27(25,35)22(34)29(39-25,40-28)19(18)23/h13-16,18-19,30,35H,5-12H2,1-4H3/t13-,14-,15-,16+,18-,19-,23-,24-,25-,26+,27+,28+,29+/m0/s1
InChIKey
KWZAQNBIRDZLHQ-AIIWDFQCSA-N
Compound name
(1S,3R,3'S,7R,9R,10S,13S,15R,17S,18S,19S,21S,25S)-13-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacosane-17,5'-oxolane]-2',5,14,20-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.22577 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.233046 210.4
[M+Na]+ 583.214988 220.1
[M-H]- 559.218494 221.7
[M+NH4]+ 578.259593 228.7
[M+K]+ 599.188928 206.8
[M+H-H2O]+ 543.223030 212.8
[M+HCOO]- 605.223971 210.5
[M+CH3COO]- 619.239621 216.2
[M+Na-2H]- 581.200436 220.9
[M]+ 560.22522142 213.2
[M]- 560.22631858 213.2
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.