CID 491589

Schembl13707700

Structural Information

Molecular Formula
C36H54N6O10
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCN(CC2)C(=O)C)NC(=O)OCC(C)C
InChI
InChI=1S/C36H54N6O10/c1-7-11-26(31(45)34(48)37-19-28(44)40-30(35(49)50)24-12-9-8-10-13-24)38-32(46)27(18-21(2)3)39-33(47)29(41-36(51)52-20-22(4)5)25-14-16-42(17-15-25)23(6)43/h8-10,12-13,21-22,25-27,29-30H,7,11,14-20H2,1-6H3,(H,37,48)(H,38,46)(H,39,47)(H,40,44)(H,41,51)(H,49,50)/t26?,27-,29-,30-/m0/s1
InChIKey
JXWMAIPTCSRLCY-AGDVDVTHSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-(1-acetylpiperidin-4-yl)-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

730.39014 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.39742 262.7
[M+Na]+ 753.37936 260.7
[M-H]- 729.38286 265.7
[M+NH4]+ 748.42396 264.4
[M+K]+ 769.35330 252.7
[M+H-H2O]+ 713.38740 240.2
[M+HCOO]- 775.38834 265.3
[M+CH3COO]- 789.40399 297.6
[M+Na-2H]- 751.36481 295.7
[M]+ 730.38959 298.4
[M]- 730.39069 298.4
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

No patent data available for this compound.