CID 131752131

Glycinoeclepin c

Structural Information

Molecular Formula
C29H38O8
SMILES
C[C@@H]1C[C@H](OC2[C@@]1([C@@]3([C@@H](CC(=C(C3=C2)C(=O)O)C[C@]45CC[C@H](O4)C(C5=O)(C)C)O)C)C)/C=C(\C)/C(=O)O
InChI
InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17-,19-,20+,21?,27-,28+,29+/m1/s1
InChIKey
QEICCHKVLICFMW-ZTXCTZRESA-N
Compound name
(2S,4R,4aS,4bR,5R)-2-[(E)-2-carboxyprop-1-enyl]-7-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-5-hydroxy-4,4a,4b-trimethyl-2,3,4,5,6,9a-hexahydroindeno[2,1-b]pyran-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

514.25665 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.26393 216.9
[M+Na]+ 537.24587 222.9
[M-H]- 513.24937 221.2
[M+NH4]+ 532.29047 235.1
[M+K]+ 553.21981 220.0
[M+H-H2O]+ 497.25391 218.0
[M+HCOO]- 559.25485 219.0
[M+CH3COO]- 573.27050 242.7
[M+Na-2H]- 535.23132 212.8
[M]+ 514.25610 220.0
[M]- 514.25720 220.0
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.