CID 454105

Tlnf

Structural Information

Molecular Formula
C23H35N5O7
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N)O
InChI
InChI=1S/C23H35N5O7/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/h4-8,12-13,15-17,19,29H,9-11,25H2,1-3H3,(H2,24,30)(H,26,31)(H,27,33)(H,28,32)(H,34,35)/t13-,15+,16+,17+,19+/m1/s1
InChIKey
WFWNBZULWSTIEY-LVJIXASFSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

493.25366 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.26094 219.8
[M+Na]+ 516.24288 215.8
[M-H]- 492.24638 214.2
[M+NH4]+ 511.28748 207.1
[M+K]+ 532.21682 217.3
[M+H-H2O]+ 476.25092 210.5
[M+HCOO]- 538.25186 182.7
[M+CH3COO]- 552.26751 253.8
[M+Na-2H]- 514.22833 207.8
[M]+ 493.25311 185.3
[M]- 493.25421 185.3
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