CID 6482237

Chembl197561

Structural Information

Molecular Formula
C41H53N5O8
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)/C=C/CCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C41H53N5O8/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/h7-8,11-12,14,16-18,21-22,24,29,31-32,35-36H,2-6,9-10,13,15,19-20,23,25-26H2,1H3,(H,42,52)(H,43,50)(H,44,51)(H,45,47)(H,46,48)(H,53,54)/b16-8+/t31?,32-,35-,36-/m0/s1
InChIKey
RYKGRKUXNVWMOG-KRMVMEJGSA-N
Compound name
(2S)-2-[[2-[[3-[[(3S,6S,14E)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

743.3894 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.39668 280.5
[M+Na]+ 766.37862 282.9
[M-H]- 742.38212 276.9
[M+NH4]+ 761.42322 280.2
[M+K]+ 782.35256 267.3
[M+H-H2O]+ 726.38666 247.5
[M+HCOO]- 788.38760 280.9
[M+CH3COO]- 802.40325 281.9
[M+Na-2H]- 764.36407 298.4
[M]+ 743.38885 305.0
[M]- 743.38995 305.0
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

No patent data available for this compound.