CID 91872911

100900-09-2

Structural Information

Molecular Formula
C26H30N4O4
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=CC3=CC=CC=C3C(=C2)OC)N
InChI
InChI=1S/C26H30N4O4/c1-16(27)24(31)28-17(2)25(32)30-22(13-18-9-5-4-6-10-18)26(33)29-20-14-19-11-7-8-12-21(19)23(15-20)34-3/h4-12,14-17,22H,13,27H2,1-3H3,(H,28,31)(H,29,33)(H,30,32)/t16-,17-,22-/m0/s1
InChIKey
XKMKDCIHNNOCBU-HOIFWPIMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-(4-methoxynaphthalen-2-yl)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.2267 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.233976 212.1
[M+Na]+ 485.215918 211.4
[M-H]- 461.219424 217.5
[M+NH4]+ 480.260523 218.6
[M+K]+ 501.189858 209.8
[M+H-H2O]+ 445.223960 201.9
[M+HCOO]- 507.224901 230.7
[M+CH3COO]- 521.240551 247.6
[M+Na-2H]- 483.201366 210.2
[M]+ 462.22615142 210.7
[M]- 462.22724858 210.7
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.