CID 16211362

4-bromo-a23187

Structural Information

Molecular Formula
C29H36BrN3O6
SMILES
C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(C(=C(C=C5O4)Br)NC)C(=O)O
InChI
InChI=1S/C29H36BrN3O6/c1-14-8-9-29(16(3)11-15(2)27(39-29)17(4)26(34)19-7-6-10-32-19)38-20(14)13-22-33-25-21(37-22)12-18(30)24(31-5)23(25)28(35)36/h6-7,10,12,14-17,20,27,31-32H,8-9,11,13H2,1-5H3,(H,35,36)/t14-,15-,16-,17-,20-,27+,29+/m1/s1
InChIKey
LDXQFZZGVTWFCF-FHYGWRBKSA-N
Compound name
6-bromo-5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

63
References

0
Patents

601.1788 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.18608 240.7
[M+Na]+ 624.16802 240.5
[M+NH4]+ 619.21262 241.8
[M+K]+ 640.14196 244.2
[M-H]- 600.17152 245.2
[M+Na-2H]- 622.15347 237.3
[M]+ 601.17825 240.7
[M]- 601.17935 240.7
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.