CID 491546

1-adamantylmethyl n-[(1s)-2-[[(1s)-1-[[(1s)-1-[2-[[2-[[(1s)-2-amino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butyl]carbamoyl]-3-methyl-butyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C42H62N6O8
SMILES
CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C42H62N6O8/c1-4-11-31(36(50)40(54)44-23-33(49)47-34(37(43)51)29-12-7-5-8-13-29)45-38(52)32(16-25(2)3)46-39(53)35(30-14-9-6-10-15-30)48-41(55)56-24-42-20-26-17-27(21-42)19-28(18-26)22-42/h5,7-8,12-13,25-28,30-32,34-35H,4,6,9-11,14-24H2,1-3H3,(H2,43,51)(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,55)/t26?,27?,28?,31-,32-,34-,35-,42?/m0/s1
InChIKey
KGOVBWPSBDSDAX-HAVXVMIKSA-N
Compound name
1-adamantylmethyl N-[(1S)-2-[[(2S)-1-[[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.4629 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.47018 253.5
[M+Na]+ 801.45212 250.2
[M-H]- 777.45562 253.4
[M+NH4]+ 796.49672 254.9
[M+K]+ 817.42606 250.1
[M+H-H2O]+ 761.46016 235.4
[M+HCOO]- 823.46110 256.1
[M+CH3COO]- 837.47675 259.3
[M+Na-2H]- 799.43757 286.7
[M]+ 778.46235 287.8
[M]- 778.46345 287.8
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.