CID 5281304

Bruceantin

Structural Information

Molecular Formula
C28H36O11
SMILES
CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
InChI
InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
InChIKey
IRQXZTBHNKVIRL-GOTQHHPNSA-N
Compound name
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

44
References

436
Patents

548.22577 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.23305 217.5
[M+Na]+ 571.21499 220.4
[M-H]- 547.21849 218.6
[M+NH4]+ 566.25959 228.7
[M+K]+ 587.18893 222.2
[M+H-H2O]+ 531.22303 214.5
[M+HCOO]- 593.22397 213.8
[M+CH3COO]- 607.23962 253.2
[M+Na-2H]- 569.20044 215.2
[M]+ 548.22522 221.0
[M]- 548.22632 221.0
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

patents stripe