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]+ 463.23398 212.1
[M+Na]+ 485.21592 211.4
[M-H]- 461.21942 217.5
[M+NH4]+ 480.26052 218.6
[M+K]+ 501.18986 209.8
[M+H-H2O]+ 445.22396 201.9
[M+HCOO]- 507.22490 230.7
[M+CH3COO]- 521.24055 247.6
[M+Na-2H]- 483.20137 210.2
[M]+ 462.22615 210.7
[M]- 462.22725 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.