CID 156908050

Gigantetronenin

Structural Information

Molecular Formula
C37H66O7
SMILES
CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CC[C@H]([C@H]1CC[C@@H](O1)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
InChI
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-16-17-20-31(38)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31+,32-,33+,34+,35+,36+/m0/s1
InChIKey
LFIZQGRMDGWRQH-WSDOGQQSSA-N
Compound name
(2S)-4-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(Z,1R,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

622.48083 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.48811 265.3
[M+Na]+ 645.47005 264.3
[M+NH4]+ 640.51465 248.3
[M+K]+ 661.44399 250.3
[M-H]- 621.47355 240.9
[M+Na-2H]- 643.45550 256.3
[M]+ 622.48028 263.7
[M]- 622.48138 263.7
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.