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 226.3
[M+Na]+ 563.26156 226.7
[M-H]- 539.26506 224.9
[M+NH4]+ 558.30616 233.5
[M+K]+ 579.23550 224.5
[M+H-H2O]+ 523.26960 221.7
[M+HCOO]- 585.27054 226.6
[M+CH3COO]- 599.28619 247.7
[M+Na-2H]- 561.24701 219.0
[M]+ 540.27179 225.2
[M]- 540.27289 225.2
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

patents stripe