CID 491573

Schembl13707991

Structural Information

Molecular Formula
C44H55N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)[C@H](C4CCCCC4)NC(=O)OCC(C)C
InChI
InChI=1S/C44H55N5O9/c1-4-14-34(39(51)42(54)45-26-36(50)48-38(43(55)56)33-19-12-7-13-20-33)46-40(52)35(25-29-21-23-31(24-22-29)30-15-8-5-9-16-30)47-41(53)37(32-17-10-6-11-18-32)49-44(57)58-27-28(2)3/h5,7-9,12-13,15-16,19-24,28,32,34-35,37-38H,4,6,10-11,14,17-18,25-27H2,1-3H3,(H,45,54)(H,46,52)(H,47,53)(H,48,50)(H,49,57)(H,55,56)/t34?,35-,37-,38-/m0/s1
InChIKey
QXDIDEXMTLATNN-MYLAWAGJSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

797.39996 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.40724 277.6
[M+Na]+ 820.38918 279.6
[M-H]- 796.39268 282.9
[M+NH4]+ 815.43378 281.3
[M+K]+ 836.36312 271.6
[M+H-H2O]+ 780.39722 253.3
[M+HCOO]- 842.39816 281.8
[M+CH3COO]- 856.41381 306.7
[M+Na-2H]- 818.37463 312.0
[M]+ 797.39941 320.2
[M]- 797.40051 320.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe