CID 6474239

1-(dihydroxy-hexamethyl-dioxo-[?]yl)ethyl 2-amino-3-methyl-butanoate

Structural Information

Molecular Formula
C44H71BNO15
SMILES
[B-]123OC4C(=O)OC(C/C=C/CCC(C(C5CCC(C(O1)(O5)C(O2)C(=O)OC6CC(CCCC(C(C7CCC(C4(O3)O7)C)(C)C)O)OC6)C)(C)C)O)C(C)OC(=O)C(C(C)C)N
InChI
InChI=1S/C44H71BNO15/c1-24(2)35(46)38(49)53-27(5)30-15-11-10-12-16-31(47)41(6,7)33-20-18-25(3)43(56-33)36-39(50)54-29-22-28(52-23-29)14-13-17-32(48)42(8,9)34-21-19-26(4)44(57-34)37(40(51)55-30)59-45(58-36,60-43)61-44/h10-11,24-37,47-48H,12-23,46H2,1-9H3/q-1/b11-10+
InChIKey
HYKHLLSBGODBSH-ZHACJKMWSA-N
Compound name
1-[(7E)-11,31-dihydroxy-12,12,16,32,32,36-hexamethyl-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 2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

864.4917 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.49898 250.9
[M+Na]+ 887.48092 247.2
[M-H]- 863.48442 251.6
[M+NH4]+ 882.52552 251.2
[M+K]+ 903.45486 248.7
[M+H-H2O]+ 847.48896 244.2
[M+HCOO]- 909.48990 252.6
[M+CH3COO]- 923.50555 255.8
[M+Na-2H]- 885.46637 271.7
[M]+ 864.49115 258.8
[M]- 864.49225 258.8
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.