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 244.8
[M+Na]+ 651.40786 241.9
[M-H]- 627.41136 248.4
[M+NH4]+ 646.45246 249.1
[M+K]+ 667.38180 246.2
[M+H-H2O]+ 611.41590 246.0
[M+HCOO]- 673.41684 241.8
[M+CH3COO]- 687.43249 264.8
[M+Na-2H]- 649.39331 232.2
[M]+ 628.41809 248.3
[M]- 628.41919 248.3
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.