CID 23253366

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-IIWQOWOFSA-N
Compound name
[(1R)-1-[(1R,2R,5S,7Z,11S,13S,16R,17R,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
2
Annotation Hits

12
References

165
Patents

878.5073 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.51458 251.3
[M+Na]+ 901.49652 247.9
[M-H]- 877.50002 252.2
[M+NH4]+ 896.54112 251.8
[M+K]+ 917.47046 249.0
[M+H-H2O]+ 861.50456 245.0
[M+HCOO]- 923.50550 253.2
[M+CH3COO]- 937.52115 256.4
[M+Na-2H]- 899.48197 272.9
[M]+ 878.50675 259.8
[M]- 878.50785 259.8
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.