CID 462264

Peptide 7194

Structural Information

Molecular Formula
C44H58N4O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)OC(=O)C1CCN(CC1)C(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OCC(C)C
InChI
InChI=1S/C44H58N4O9/c1-27(2)22-37(40(50)47-38(29(5)6)42(52)53)57-43(54)33-18-20-48(21-19-33)41(51)36(25-31-16-17-32-14-10-11-15-34(32)23-31)45-39(49)35(24-30-12-8-7-9-13-30)46-44(55)56-26-28(3)4/h7-17,23,27-29,33,35-38H,18-22,24-26H2,1-6H3,(H,45,49)(H,46,55)(H,47,50)(H,52,53)/t35-,36+,37-,38-/m0/s1
InChIKey
XFRDRCQWWIIAHK-NAQJMGRXSA-N
Compound name
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[1-[(2R)-2-[[(2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]piperidine-4-carbonyl]oxypentanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

786.42035 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.42763 271.5
[M+Na]+ 809.40957 273.7
[M-H]- 785.41307 275.8
[M+NH4]+ 804.45417 274.8
[M+K]+ 825.38351 262.0
[M+H-H2O]+ 769.41761 248.4
[M+HCOO]- 831.41855 275.6
[M+CH3COO]- 845.43420 302.9
[M+Na-2H]- 807.39502 301.1
[M]+ 786.41980 312.6
[M]- 786.42090 312.6
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