CID 71591211

[cyclopropylsulfonylcarbamoyl-[(1-hydroxy-3h-2,1-benzoxaborole-6-carbonyl)amino]-dioxo-[?]yl] 4-fluoroisoindoline-2-carboxylate

Structural Information

Molecular Formula
C38H43BFN5O10S
SMILES
B1(C2=C(CO1)C=CC(=C2)C(=O)N[C@H]3CCCCC/C=C\[C@@H]4C[C@]4(NC(=O)C5C[C@H](CN5C3=O)OC(=O)N6CC7=C(C6)C(=CC=C7)F)C(=O)NS(=O)(=O)C8CC8)O
InChI
InChI=1S/C38H43BFN5O10S/c40-30-9-6-7-23-18-44(20-28(23)30)37(50)55-26-16-32-34(47)42-38(36(49)43-56(52,53)27-13-14-27)17-25(38)8-4-2-1-3-5-10-31(35(48)45(32)19-26)41-33(46)22-11-12-24-21-54-39(51)29(24)15-22/h4,6-9,11-12,15,25-27,31-32,51H,1-3,5,10,13-14,16-21H2,(H,41,46)(H,42,47)(H,43,49)/b8-4-/t25-,26-,31+,32?,38-/m1/s1
InChIKey
BXMKDBPEERAJLW-NZIKHXSWSA-N
Compound name
[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-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

791.28076 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.28804 248.5
[M+Na]+ 814.26998 259.0
[M-H]- 790.27348 247.8
[M+NH4]+ 809.31458 251.3
[M+K]+ 830.24392 250.4
[M+H-H2O]+ 774.27802 224.2
[M+HCOO]- 836.27896 252.6
[M+CH3COO]- 850.29461 255.6
[M+Na-2H]- 812.25543 254.8
[M]+ 791.28021 264.1
[M]- 791.28131 264.1
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.