CID 6436037

Ambruticin

Structural Information

Molecular Formula
C28H42O6
SMILES
CC[C@@H]1C(=CC[C@@H](O1)/C(=C/[C@H](C)/C=C/[C@H]2[C@H]([C@@H]2/C=C/C3[C@@H]([C@H](C[C@H](O3)CC(=O)O)O)O)C)/C)C
InChI
InChI=1S/C28H42O6/c1-6-24-17(3)8-11-25(34-24)18(4)13-16(2)7-9-21-19(5)22(21)10-12-26-28(32)23(29)14-20(33-26)15-27(30)31/h7-10,12-13,16,19-26,28-29,32H,6,11,14-15H2,1-5H3,(H,30,31)/b9-7+,12-10+,18-13+/t16-,19-,20+,21+,22+,23+,24-,25-,26?,28-/m1/s1
InChIKey
TYIXBSJXUFTELJ-BDJDWOEQSA-N
Compound name
2-[(2S,4S,5R)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-4,5-dihydroxyoxan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

725
Patents

474.29813 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.30541 211.7
[M+Na]+ 497.28735 214.6
[M-H]- 473.29085 217.7
[M+NH4]+ 492.33195 211.4
[M+K]+ 513.26129 210.3
[M+H-H2O]+ 457.29539 204.6
[M+HCOO]- 519.29633 217.3
[M+CH3COO]- 533.31198 238.5
[M+Na-2H]- 495.27280 202.3
[M]+ 474.29758 213.2
[M]- 474.29868 213.2
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