CID 86577722

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

Structural Information

Molecular Formula
C31H48BN3O4
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](C4=CC=CC=C4)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC5CCCCC5)N
InChI
InChI=1S/C31H48BN3O4/c1-19(2)26(34-28(36)23(33)16-20-12-8-6-9-13-20)29(37)35-27(21-14-10-7-11-15-21)32-38-25-18-22-17-24(30(22,3)4)31(25,5)39-32/h7,10-11,14-15,19-20,22-27H,6,8-9,12-13,16-18,33H2,1-5H3,(H,34,36)(H,35,37)/t22-,23+,24-,25+,26-,27-,31-/m0/s1
InChIKey
QKOSXAZZOXYTRZ-TWBZKTPDSA-N
Compound name
(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-3-methyl-N-[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

537.3738 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.38108 245.5
[M+Na]+ 560.36302 237.4
[M-H]- 536.36652 248.4
[M+NH4]+ 555.40762 248.2
[M+K]+ 576.33696 241.8
[M+H-H2O]+ 520.37106 231.9
[M+HCOO]- 582.37200 244.0
[M+CH3COO]- 596.38765 263.4
[M+Na-2H]- 558.34847 238.8
[M]+ 537.37325 250.0
[M]- 537.37435 250.0
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.