CID 171116392

Succinyl macrolactin o

Structural Information

Molecular Formula
C34H48O13
SMILES
C[C@@H]1CCC/C=C/CCC(=O)C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCC(=O)O)O)O)O)O
InChI
InChI=1S/C34H48O13/c1-23-13-7-3-2-4-8-14-24(35)21-25(36)15-9-5-10-16-26(17-11-6-12-18-30(40)45-23)46-34-33(43)32(42)31(41)27(47-34)22-44-29(39)20-19-28(37)38/h2,4-6,9-12,16,18,23,25-27,31-34,36,41-43H,3,7-8,13-15,17,19-22H2,1H3,(H,37,38)/b4-2+,9-5-,11-6+,16-10+,18-12-/t23-,25+,26-,27-,31-,32+,33-,34-/m1/s1
InChIKey
GHOGLYADLFTWNE-CMPQQHCESA-N
Compound name
4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3Z,5E,8S,9E,11Z,14S,19E,24R)-14-hydroxy-24-methyl-2,16-dioxo-1-oxacyclotetracosa-3,5,9,11,19-pentaen-8-yl]oxy]oxan-2-yl]methoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.3095 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.31678 246.0
[M+Na]+ 687.29872 241.9
[M-H]- 663.30222 246.9
[M+NH4]+ 682.34332 235.2
[M+K]+ 703.27266 245.0
[M+H-H2O]+ 647.30676 242.1
[M+HCOO]- 709.30770 245.5
[M+CH3COO]- 723.32335 251.6
[M+Na-2H]- 685.28417 235.9
[M]+ 664.30895 238.3
[M]- 664.31005 238.3
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.