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 241.5
[M+Na]+ 624.16802 247.3
[M-H]- 600.17152 252.7
[M+NH4]+ 619.21262 246.6
[M+K]+ 640.14196 239.6
[M+H-H2O]+ 584.17606 240.2
[M+HCOO]- 646.17700 246.2
[M+CH3COO]- 660.19265 247.9
[M+Na-2H]- 622.15347 234.2
[M]+ 601.17825 260.3
[M]- 601.17935 260.3
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