CID 6438423

Calbistrin a

Structural Information

Molecular Formula
C31H40O8
SMILES
C[C@@H]1C[C@@H]([C@H]2C(=C1)C=C[C@]3([C@@]2(C(=O)C[C@@H](O3)O)C)C)OC(=O)C(C)C(/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)O
InChI
InChI=1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10+,20-11+/t19-,21?,23-,26+,27+,28?,30-,31+/m0/s1
InChIKey
YKPRQPBIYQBKND-IXBFLDGTSA-N
Compound name
(2E,4E,6E,8E)-12-[[(3R,4aS,8R,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

540.27234 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.27962 225.7
[M+Na]+ 563.26156 229.2
[M+NH4]+ 558.30616 228.8
[M+K]+ 579.23550 224.0
[M-H]- 539.26506 222.4
[M+Na-2H]- 561.24701 221.9
[M]+ 540.27179 224.7
[M]- 540.27289 224.7
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.