CID 71588028

Tert-butyl-n-(2-hydroxyoxaborinan-3-yl)-dimethyl-trioxo-[?]carboxamide

Structural Information

Molecular Formula
C33H49BN4O8
SMILES
B1(C(CCCO1)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/c1-32(2,3)27-29(40)38-18-23(16-25(38)28(39)35-26-13-9-15-45-34(26)43)46-31(42)37-17-22-12-8-11-21(24(22)19-37)10-6-7-14-33(4,5)20-44-30(41)36-27/h8,11-12,23,25-27,43H,6-7,9-10,13-20H2,1-5H3,(H,35,39)(H,36,41)/t23-,25+,26?,27-/m1/s1
InChIKey
MTLGMDAKLHZMRW-GZOJFTLESA-N
Compound name
(1R,21S,24S)-21-tert-butyl-N-(2-hydroxyoxaborinan-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 244.4
[M+Na]+ 663.35352 242.8
[M-H]- 639.35702 244.0
[M+NH4]+ 658.39812 241.8
[M+K]+ 679.32746 244.0
[M+H-H2O]+ 623.36156 243.2
[M+HCOO]- 685.36250 236.1
[M+CH3COO]- 699.37815 243.9
[M+Na-2H]- 661.33897 259.2
[M]+ 640.36375 236.7
[M]- 640.36485 236.7
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.