CID 6482645

Chembl197120

Structural Information

Molecular Formula
C40H53N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2CC3=CC(=CC=C3)OCCCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C40H53N5O9/c1-2-14-30(36(48)39(51)41-25-33(47)45-35(40(52)53)28-18-9-6-10-19-28)42-37(49)31-24-26-15-13-20-29(23-26)54-22-12-4-3-11-21-32(46)44-34(38(50)43-31)27-16-7-5-8-17-27/h6,9-10,13,15,18-20,23,27,30-31,34-35H,2-5,7-8,11-12,14,16-17,21-22,24-25H2,1H3,(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,47)(H,52,53)/t30?,31-,34-,35-/m0/s1
InChIKey
YTYNYIZOPRJABA-AYFFUCQDSA-N
Compound name
(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-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

747.38434 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.39162 283.9
[M+Na]+ 770.37356 284.4
[M-H]- 746.37706 279.5
[M+NH4]+ 765.41816 282.9
[M+K]+ 786.34750 270.9
[M+H-H2O]+ 730.38160 253.7
[M+HCOO]- 792.38254 283.6
[M+CH3COO]- 806.39819 283.1
[M+Na-2H]- 768.35901 302.2
[M]+ 747.38379 305.9
[M]- 747.38489 305.9
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.