CID 6481509

Bdbm9723

Structural Information

Molecular Formula
C34H58N6O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1CCNCC1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C34H58N6O9/c1-6-10-24(29(42)32(45)36-18-26(41)39-28(33(46)47)23-13-15-35-16-14-23)37-30(43)25(17-20(2)3)38-31(44)27(22-11-8-7-9-12-22)40-34(48)49-19-21(4)5/h20-25,27-28,35H,6-19H2,1-5H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t24?,25-,27-,28-/m0/s1
InChIKey
POPPWPDOLPQWGI-ILXHYJSTSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-piperidin-4-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.4265 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.43378 255.7
[M+Na]+ 717.41572 252.2
[M-H]- 693.41922 256.0
[M+NH4]+ 712.46032 256.2
[M+K]+ 733.38966 247.2
[M+H-H2O]+ 677.42376 233.1
[M+HCOO]- 739.42470 257.3
[M+CH3COO]- 753.44035 289.2
[M+Na-2H]- 715.40117 288.2
[M]+ 694.42595 285.4
[M]- 694.42705 285.4
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.