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

literature stripe

Patent stripe

patents stripe