CID 86579240

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

Structural Information

Molecular Formula
C33H48BN3O4
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](C(C)C)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H](CC4=CC=CC5=CC=CC=C54)N
InChI
InChI=1S/C33H48BN3O4/c1-8-20(4)28(36-30(38)25(35)16-22-14-11-13-21-12-9-10-15-24(21)22)31(39)37-29(19(2)3)34-40-27-18-23-17-26(32(23,5)6)33(27,7)41-34/h9-15,19-20,23,25-29H,8,16-18,35H2,1-7H3,(H,36,38)(H,37,39)/t20?,23-,25+,26-,27+,28-,29-,33-/m0/s1
InChIKey
SCTMPSANHAUDLG-QTVAKFNYSA-N
Compound name
(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-3-methyl-N-[(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.3738 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.38108 261.0
[M+Na]+ 584.36302 254.7
[M-H]- 560.36652 262.5
[M+NH4]+ 579.40762 264.0
[M+K]+ 600.33696 259.0
[M+H-H2O]+ 544.37106 247.4
[M+HCOO]- 606.37200 259.6
[M+CH3COO]- 620.38765 271.1
[M+Na-2H]- 582.34847 254.0
[M]+ 561.37325 270.5
[M]- 561.37435 270.5
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.