CID 86576384

[(1s)-1-benzyl-2-[[3-(2-naphthyl)-2-(trimethyl[?]yl)propyl]amino]-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C32H39BN2O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CC4=CC5=CC=CC=C5C=C4)CNC(=O)[C@H](CC6=CC=CC=C6)N
InChI
InChI=1S/C32H39BN2O3/c1-31(2)25-18-28(31)32(3)29(19-25)37-33(38-32)26(16-22-13-14-23-11-7-8-12-24(23)15-22)20-35-30(36)27(34)17-21-9-5-4-6-10-21/h4-15,25-29H,16-20,34H2,1-3H3,(H,35,36)/t25-,26?,27+,28-,29+,32-/m1/s1
InChIKey
CUHQKMHOOUHLAO-HDRQZWTJSA-N
Compound name
(2S)-2-amino-N-[3-naphthalen-2-yl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.30536 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.31264 232.2
[M+Na]+ 533.29458 230.9
[M-H]- 509.29808 238.4
[M+NH4]+ 528.33918 238.2
[M+K]+ 549.26852 231.6
[M+H-H2O]+ 493.30262 216.4
[M+HCOO]- 555.30356 236.3
[M+CH3COO]- 569.31921 235.4
[M+Na-2H]- 531.28003 231.5
[M]+ 510.30481 241.7
[M]- 510.30591 241.7
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.