CID 86577826

[(1r)-2-[[(1s)-2-methyl-1-[[(r)-phenyl-(trimethyl[?]yl)methyl]carbamoyl]propyl]amino]-2-oxo-1-(3-pyridylmethyl)ethyl]ammonium chloride

Structural Information

Molecular Formula
C30H41BN4O4
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](CC5=CN=CC=C5)N
InChI
InChI=1S/C30H41BN4O4/c1-18(2)25(34-27(36)22(32)14-19-10-9-13-33-17-19)28(37)35-26(20-11-7-6-8-12-20)31-38-24-16-21-15-23(29(21,3)4)30(24,5)39-31/h6-13,17-18,21-26H,14-16,32H2,1-5H3,(H,34,36)(H,35,37)/t21-,22+,23-,24+,25-,26-,30-/m0/s1
InChIKey
NDLDHZBJEFVAHP-LOUMVDIRSA-N
Compound name
(2S)-2-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]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

532.3221 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.32938 245.3
[M+Na]+ 555.31132 240.2
[M-H]- 531.31482 248.8
[M+NH4]+ 550.35592 247.2
[M+K]+ 571.28526 244.7
[M+H-H2O]+ 515.31936 230.2
[M+HCOO]- 577.32030 247.2
[M+CH3COO]- 591.33595 261.9
[M+Na-2H]- 553.29677 241.7
[M]+ 532.32155 254.2
[M]- 532.32265 254.2
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.