CID 6482236

Chembl370645

Structural Information

Molecular Formula
C45H61N5O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)[C@@H]2CC3=CC(=CC=C3)/C=C/CCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C45H61N5O8/c1-5-18-34(40(53)43(56)46-29-37(52)50-39(33-24-14-10-15-25-33)44(57)58-45(2,3)4)47-41(54)35-28-31-21-17-20-30(27-31)19-11-7-6-8-16-26-36(51)49-38(42(55)48-35)32-22-12-9-13-23-32/h10-11,14-15,17,19-21,24-25,27,32,34-35,38-39H,5-9,12-13,16,18,22-23,26,28-29H2,1-4H3,(H,46,56)(H,47,54)(H,48,55)(H,49,51)(H,50,52)/b19-11+/t34?,35-,38-,39-/m0/s1
InChIKey
RVKDOPZXTQZHGI-CPCPMQCNSA-N
Compound name
tert-butyl (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-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

799.452 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.45928 290.8
[M+Na]+ 822.44122 294.1
[M-H]- 798.44472 288.2
[M+NH4]+ 817.48582 290.8
[M+K]+ 838.41516 276.2
[M+H-H2O]+ 782.44926 258.3
[M+HCOO]- 844.45020 291.4
[M+CH3COO]- 858.46585 292.9
[M+Na-2H]- 820.42667 309.0
[M]+ 799.45145 316.1
[M]- 799.45255 316.1
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.