CID 71589727

(2r,6r,12z,13as,14ar,16as)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-{[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-1,3-dihydro-2h-isoindole-2-carboxylate

Structural Information

Molecular Formula
C40H47BFN5O11S
SMILES
B1(C2=C(CO1)C=C(C=C2)S(=O)(=O)NC(=O)[C@@]34C[C@H]3/C=C\CCCCC[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N4)OC(=O)N6CC7=C(C6)C(=CC=C7)F)NC(=O)OC8CCCC8)O
InChI
InChI=1S/C40H47BFN5O11S/c42-32-13-8-9-24-20-46(22-30(24)32)39(52)58-28-18-34-35(48)44-40(37(50)45-59(54,55)29-15-16-31-25(17-29)23-56-41(31)53)19-26(40)10-4-2-1-3-5-14-33(36(49)47(34)21-28)43-38(51)57-27-11-6-7-12-27/h4,8-10,13,15-17,26-28,33-34,53H,1-3,5-7,11-12,14,18-23H2,(H,43,51)(H,44,48)(H,45,50)/b10-4-/t26-,28-,33-,34+,40-/m1/s1
InChIKey
JLFYBPZSPKUAQG-GJASYJQTSA-N
Compound name
[(1S,4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

835.307 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.31428 261.8
[M+Na]+ 858.29622 270.9
[M-H]- 834.29972 261.3
[M+NH4]+ 853.34082 264.3
[M+K]+ 874.27016 266.2
[M+H-H2O]+ 818.30426 236.2
[M+HCOO]- 880.30520 265.2
[M+CH3COO]- 894.32085 268.1
[M+Na-2H]- 856.28167 263.8
[M]+ 835.30645 277.8
[M]- 835.30755 277.8
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.