CID 71589053

Tert-butyl-n-[(4r)-2-hydroxy-4-methyl-oxaborolan-3-yl]-dimethyl-trioxo-[?]carboxamide

Structural Information

Molecular Formula
C33H49BN4O8
SMILES
B1(C([C@H](CO1)C)NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@@H](NC(=O)OCC(CCCCC4=C5CN(CC5=CC=C4)C(=O)O3)(C)C)C(C)(C)C)O
InChI
InChI=1S/C33H49BN4O8/c1-20-18-45-34(43)27(20)36-28(39)25-14-23-16-38(25)29(40)26(32(2,3)4)35-30(41)44-19-33(5,6)13-8-7-10-21-11-9-12-22-15-37(17-24(21)22)31(42)46-23/h9,11-12,20,23,25-27,43H,7-8,10,13-19H2,1-6H3,(H,35,41)(H,36,39)/t20-,23+,25-,26+,27?/m0/s1
InChIKey
ZTNKHJNNTMDBKE-MQQAWNRFSA-N
Compound name
(1R,21S,24S)-21-tert-butyl-N-[(4R)-2-hydroxy-4-methyloxaborolan-3-yl]-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

0
References

0
Patents

640.3643 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.37158 251.8
[M+Na]+ 663.35352 254.7
[M-H]- 639.35702 245.8
[M+NH4]+ 658.39812 251.1
[M+K]+ 679.32746 243.6
[M+H-H2O]+ 623.36156 244.5
[M+HCOO]- 685.36250 252.5
[M+CH3COO]- 699.37815 255.9
[M+Na-2H]- 661.33897 253.0
[M]+ 640.36375 255.3
[M]- 640.36485 255.3
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.