CID 481053

Thr-leu-asn-phe[b(oh)2]

Structural Information

Molecular Formula
C22H36BN5O7
SMILES
B([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N)(O)O
InChI
InChI=1S/C22H36BN5O7/c1-12(2)9-15(27-22(33)19(25)13(3)29)20(31)26-16(11-18(24)30)21(32)28-17(23(34)35)10-14-7-5-4-6-8-14/h4-8,12-13,15-17,19,29,34-35H,9-11,25H2,1-3H3,(H2,24,30)(H,26,31)(H,27,33)(H,28,32)/t13-,15+,16+,17+,19+/m1/s1
InChIKey
SSJNXFYWHWZTOT-LVJIXASFSA-N
Compound name
[(1R)-1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-2-phenylethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

493.27078 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.27806 218.6
[M+Na]+ 516.26000 212.3
[M-H]- 492.26350 213.4
[M+NH4]+ 511.30460 205.0
[M+K]+ 532.23394 215.8
[M+H-H2O]+ 476.26804 209.5
[M+HCOO]- 538.26898 180.9
[M+CH3COO]- 552.28463 252.1
[M+Na-2H]- 514.24545 206.3
[M]+ 493.27023 184.6
[M]- 493.27133 184.6
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.