CID 73425448

Boromycin [mi]

Structural Information

Molecular Formula
C45H73BNO15
SMILES
[B-]123O[C@H]4C(=O)O[C@@H](C/C=C\CC[C@@H](C([C@@H]5CC[C@H]([C@](O1)(O5)[C@@H](O2)C(=O)O[C@H]6C[C@@H](CCC[C@H](C([C@@H]7CC[C@H]([C@]4(O3)O7)C)(C)C)O)O[C@@H]6C)C)(C)C)O)[C@@H](C)OC(=O)[C@@H](C(C)C)N
InChI
InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/b12-11-/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37+,38+,44-,45-,46?/m1/s1
InChIKey
OOBFYEMEQCZLJL-QOSBFELUSA-N
Compound name
[(1R)-1-[(1S,2R,5S,7Z,11S,13S,16R,17S,21R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethyl] (2R)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

5
Patents

878.5073 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.51458 272.9
[M+Na]+ 901.49652 271.5
[M+NH4]+ 896.54112 272.0
[M+K]+ 917.47046 281.3
[M-H]- 877.50002 267.2
[M+Na-2H]- 899.48197 280.6
[M]+ 878.50675 270.7
[M]- 878.50785 270.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.