CID 3036964

Lysocellin

Structural Information

Molecular Formula
C34H60O10
SMILES
CC[C@H](C1[C@H](C[C@@](O1)(C)[C@]2([C@@H](C[C@](O2)(CC)[C@H](CC)O)C)O)C)C(=O)[C@@H](C)[C@H](C(C)[C@@H]3[C@H](C[C@H]([C@@H](O3)CC(=O)OO)C)C)O
InChI
InChI=1S/C34H60O10/c1-11-24(29(38)22(8)28(37)23(9)30-19(5)14-18(4)25(41-30)15-27(36)43-40)31-20(6)16-32(10,42-31)34(39)21(7)17-33(13-3,44-34)26(35)12-2/h18-26,28,30-31,35,37,39-40H,11-17H2,1-10H3/t18-,19+,20+,21-,22+,23?,24+,25+,26+,28-,30+,31?,32+,33-,34-/m1/s1
InChIKey
QYWGMFHIXAJJEG-KAENHNMNSA-N
Compound name
2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

628.41864 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.42592 239.0
[M+Na]+ 651.40786 237.4
[M+NH4]+ 646.45246 241.5
[M+K]+ 667.38180 239.3
[M-H]- 627.41136 238.7
[M+Na-2H]- 649.39331 234.9
[M]+ 628.41809 238.2
[M]- 628.41919 238.2
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.