CID 6482240

Chembl370781

Structural Information

Molecular Formula
C41H55N5O8
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)CCCCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C41H55N5O8/c1-2-15-31(37(49)40(52)42-26-34(48)46-36(41(53)54)30-21-11-7-12-22-30)43-38(50)32-25-28-18-14-17-27(24-28)16-8-4-3-5-13-23-33(47)45-35(39(51)44-32)29-19-9-6-10-20-29/h7,11-12,14,17-18,21-22,24,29,31-32,35-36H,2-6,8-10,13,15-16,19-20,23,25-26H2,1H3,(H,42,52)(H,43,50)(H,44,51)(H,45,47)(H,46,48)(H,53,54)/t31?,32-,35-,36-/m0/s1
InChIKey
MRGBFMHIJSOQIX-KPMNLTOXSA-N
Compound name
(2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

745.4051 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.41238 281.9
[M+Na]+ 768.39432 283.7
[M-H]- 744.39782 277.8
[M+NH4]+ 763.43892 281.2
[M+K]+ 784.36826 268.6
[M+H-H2O]+ 728.40236 249.8
[M+HCOO]- 790.40330 281.9
[M+CH3COO]- 804.41895 282.4
[M+Na-2H]- 766.37977 299.8
[M]+ 745.40455 304.8
[M]- 745.40565 304.8
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.