CID 470267

Thr-leu-asn-phe[b] pinacole

Structural Information

Molecular Formula
C36H58BN5O7
SMILES
B1(O[C@@H]([C@H](O1)C2CCCCC2)C3CCCCC3)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C36H58BN5O7/c1-22(2)19-27(41-36(47)31(39)23(3)43)34(45)40-28(21-30(38)44)35(46)42-29(20-24-13-7-4-8-14-24)37-48-32(25-15-9-5-10-16-25)33(49-37)26-17-11-6-12-18-26/h4,7-8,13-14,22-23,25-29,31-33,43H,5-6,9-12,15-21,39H2,1-3H3,(H2,38,44)(H,40,45)(H,41,47)(H,42,46)/t23-,27+,28+,29+,31+,32-,33-/m1/s1
InChIKey
QZVDMLDLJDHOGY-MSHXPRPXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[(1R)-1-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-phenylethyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

683.44293 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.45021 274.5
[M+Na]+ 706.43215 273.5
[M-H]- 682.43565 276.3
[M+NH4]+ 701.47675 276.8
[M+K]+ 722.40609 276.5
[M+H-H2O]+ 666.44019 255.2
[M+HCOO]- 728.44113 277.4
[M+CH3COO]- 742.45678 290.2
[M+Na-2H]- 704.41760 306.4
[M]+ 683.44238 307.4
[M]- 683.44348 307.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.