CID 86577652

[(1r)-2-[[(1s)-1-methyl-2-oxo-2-[[(1r)-2-phenyl-1-(trimethyl[?]yl)ethyl]amino]ethyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C34H42BN3O4
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](C)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)N
InChI
InChI=1S/C34H42BN3O4/c1-21(37-32(40)27(36)17-23-14-15-24-12-8-9-13-25(24)16-23)31(39)38-30(18-22-10-6-5-7-11-22)35-41-29-20-26-19-28(33(26,2)3)34(29,4)42-35/h5-16,21,26-30H,17-20,36H2,1-4H3,(H,37,40)(H,38,39)/t21-,26+,27+,28+,29-,30-,34+/m0/s1
InChIKey
DQTUORBJQCYUBO-MQNOUNEQSA-N
Compound name
(2R)-2-amino-3-naphthalen-2-yl-N-[(2S)-1-oxo-1-[[(1R)-2-phenyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.32684 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.33412 249.1
[M+Na]+ 590.31606 244.5
[M-H]- 566.31956 254.1
[M+NH4]+ 585.36066 251.7
[M+K]+ 606.29000 247.6
[M+H-H2O]+ 550.32410 233.2
[M+HCOO]- 612.32504 251.1
[M+CH3COO]- 626.34069 250.0
[M+Na-2H]- 588.30151 246.3
[M]+ 567.32629 257.9
[M]- 567.32739 257.9
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.