CID 52941412

Chembl1288514

Structural Information

Molecular Formula
C42H54BN5O11S
SMILES
B1(C2=C(CO1)C=C(C=C2)S(=O)(=O)NC(=O)[C@]3(C[C@H]3C=C)NC(=O)[C@@H]4C[C@@H]5CN4C(=O)[C@@H](NC(=O)OCC(CCCCC6=C7CN(CC7=CC=C6)C(=O)O5)(C)C)C(C)(C)C)O
InChI
InChI=1S/C42H54BN5O11S/c1-7-28-19-42(28,37(51)46-60(55,56)30-14-15-32-27(17-30)23-58-43(32)54)45-35(49)33-18-29-21-48(33)36(50)34(40(2,3)4)44-38(52)57-24-41(5,6)16-9-8-11-25-12-10-13-26-20-47(22-31(25)26)39(53)59-29/h7,10,12-15,17,28-29,33-34,54H,1,8-9,11,16,18-24H2,2-6H3,(H,44,52)(H,45,49)(H,46,51)/t28-,29-,33+,34-,42-/m1/s1
InChIKey
BVVWJSHYIPXUIW-MJEXMWAQSA-N
Compound name
(1R,21S,24S)-21-tert-butyl-N-[(1R,2S)-2-ethenyl-1-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)sulfonylcarbamoyl]cyclopropyl]-16,16-dimethyl-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6(11),7,9-triene-24-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

847.36334 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.37062 252.7
[M+Na]+ 870.35256 260.8
[M-H]- 846.35606 251.1
[M+NH4]+ 865.39716 254.8
[M+K]+ 886.32650 252.3
[M+H-H2O]+ 830.36060 231.6
[M+HCOO]- 892.36154 256.1
[M+CH3COO]- 906.37719 259.3
[M+Na-2H]- 868.33801 259.8
[M]+ 847.36279 268.1
[M]- 847.36389 268.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.