CID 96817

4306-24-5

Structural Information

Molecular Formula
C17H25N3O5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CN
InChI
InChI=1S/C17H25N3O5/c1-10(2)7-13(19-15(22)9-18)16(23)20-14(17(24)25)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,21H,7-9,18H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)/t13-,14-/m0/s1
InChIKey
AFWYPMDMDYCKMD-KBPBESRZSA-N
Compound name
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20742
Patents

351.1794 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.186676 185.3
[M+Na]+ 374.168618 185.5
[M-H]- 350.172124 184.6
[M+NH4]+ 369.213223 194.8
[M+K]+ 390.142558 184.8
[M+H-H2O]+ 334.176660 177.3
[M+HCOO]- 396.177601 202.2
[M+CH3COO]- 410.193251 219.3
[M+Na-2H]- 372.154066 180.3
[M]+ 351.17885142 182.4
[M]- 351.17994858 182.4
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

patents stripe