CID 6482644

Benzeneacetic acid, a-[[[[3-[[[(11s,14s)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]eicosa-1(20),16,18-trien-14-yl]carbonyl]amino]-1,2-dioxohexyl]amino]acetyl]amino]-, butyl ester, (as)-

Structural Information

Molecular Formula
C44H61N5O9
SMILES
CCCCOC(=O)[C@H](C1=CC=CC=C1)NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]2CC3=CC(=CC=C3)OCCCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C44H61N5O9/c1-3-5-25-58-44(56)39(32-21-12-9-13-22-32)49-37(51)29-45-43(55)40(52)34(17-4-2)46-41(53)35-28-30-18-16-23-33(27-30)57-26-15-7-6-14-24-36(50)48-38(42(54)47-35)31-19-10-8-11-20-31/h9,12-13,16,18,21-23,27,31,34-35,38-39H,3-8,10-11,14-15,17,19-20,24-26,28-29H2,1-2H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t34?,35-,38-,39-/m0/s1
InChIKey
ZSPNSTSCRPHMKD-KPUIEATDSA-N
Compound name
butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

803.4469 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.45418 296.8
[M+Na]+ 826.43612 297.6
[M-H]- 802.43962 292.7
[M+NH4]+ 821.48072 295.9
[M+K]+ 842.41006 282.8
[M+H-H2O]+ 786.44416 266.5
[M+HCOO]- 848.44510 296.3
[M+CH3COO]- 862.46075 294.2
[M+Na-2H]- 824.42157 315.2
[M]+ 803.44635 319.2
[M]- 803.44745 319.2
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

No patent data available for this compound.