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

literature stripe

Patent stripe

patents stripe