CID 177843612

Rebecsinib

Structural Information

Molecular Formula
C31H50O9
SMILES
CC[C@@H]([C@@H](C)[C@@H]1[C@H](O1)[C@H]([C@H](C)/C=C/C=C(\C)/[C@H]2[C@H](/C=C/[C@@H]([C@](CC[C@H](CC(=O)O2)O)(C)O)OC(=O)C)C)O)OC
InChI
InChI=1S/C31H50O9/c1-9-24(37-8)21(5)29-30(40-29)27(35)18(2)11-10-12-19(3)28-20(4)13-14-25(38-22(6)32)31(7,36)16-15-23(33)17-26(34)39-28/h10-14,18,20-21,23-25,27-30,33,35-36H,9,15-17H2,1-8H3/b11-10+,14-13+,19-12+/t18-,20+,21-,23-,24+,25+,27+,28+,29-,30-,31-/m1/s1
InChIKey
LDCZLUDGHYDTHV-UACXYINSSA-N
Compound name
[(2R,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.34546 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.35274 221.1
[M+Na]+ 589.33468 222.2
[M-H]- 565.33818 222.4
[M+NH4]+ 584.37928 216.5
[M+K]+ 605.30862 223.5
[M+H-H2O]+ 549.34272 221.0
[M+HCOO]- 611.34366 223.8
[M+CH3COO]- 625.35931 249.1
[M+Na-2H]- 587.32013 210.5
[M]+ 566.34491 225.4
[M]- 566.34601 225.4
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.