CID 86577381

[(r)-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-methyl-pentanoyl]amino]-phenyl-methyl]boronic acid

Structural Information

Molecular Formula
C19H33BN4O4
SMILES
B([C@H](C1=CC=CC=C1)NC(=O)[C@H](C(C)CC)NC(=O)[C@H](CCCCN)N)(O)O
InChI
InChI=1S/C19H33BN4O4/c1-3-13(2)16(23-18(25)15(22)11-7-8-12-21)19(26)24-17(20(27)28)14-9-5-4-6-10-14/h4-6,9-10,13,15-17,27-28H,3,7-8,11-12,21-22H2,1-2H3,(H,23,25)(H,24,26)/t13?,15-,16-,17-/m0/s1
InChIKey
ORXDDBNGUMKOJE-TXJLAWCJSA-N
Compound name
[(R)-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-phenylmethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.2595 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.26678 198.7
[M+Na]+ 415.24872 195.6
[M-H]- 391.25222 196.6
[M+NH4]+ 410.29332 205.7
[M+K]+ 431.22266 195.1
[M+H-H2O]+ 375.25676 189.8
[M+HCOO]- 437.25770 213.7
[M+CH3COO]- 451.27335 230.8
[M+Na-2H]- 413.23417 191.3
[M]+ 392.25895 193.4
[M]- 392.26005 193.4
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.