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]+ 561.23305 210.4
[M+Na]+ 583.21499 220.1
[M-H]- 559.21849 221.7
[M+NH4]+ 578.25959 228.7
[M+K]+ 599.18893 206.8
[M+H-H2O]+ 543.22303 212.8
[M+HCOO]- 605.22397 210.5
[M+CH3COO]- 619.23962 216.2
[M+Na-2H]- 581.20044 220.9
[M]+ 560.22522 213.2
[M]- 560.22632 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.