CID 135771879

[(2s)-2-(tert-butoxycarbonylamino)-3-[(1-hydroxy-2-oxo-azepan-3-yl)amino]-3-oxo-propyl] (2s)-6-[hexadecanoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydrooxazole-4-carbonyl]amino]hexanoate

Structural Information

Molecular Formula
C46H74N6O12
SMILES
CCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)OC[C@@H](C(=O)NC1CCCCN(C1=O)O)NC(=O)OC(C)(C)C)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O
InChI
InChI=1S/C46H74N6O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28-39(54)51(60)29-22-21-26-35(48-40(55)36-31-62-42(49-36)33-24-18-19-27-38(33)53)44(58)63-32-37(50-45(59)64-46(2,3)4)41(56)47-34-25-20-23-30-52(61)43(34)57/h18-19,24,27,34-37,53,60-61H,5-17,20-23,25-26,28-32H2,1-4H3,(H,47,56)(H,48,55)(H,50,59)/t34?,35-,36?,37-/m0/s1
InChIKey
XGWROGXPUZIVIH-WSTKQCHYSA-N
Compound name
[(2S)-3-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (2S)-6-[hexadecanoyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.5365 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.54378 285.0
[M+Na]+ 925.52572 278.6
[M-H]- 901.52922 280.7
[M+NH4]+ 920.57032 281.9
[M+K]+ 941.49966 264.7
[M+H-H2O]+ 885.53376 260.4
[M+HCOO]- 947.53470 282.4
[M+CH3COO]- 961.55035 314.6
[M+Na-2H]- 923.51117 304.1
[M]+ 902.53595 301.7
[M]- 902.53705 301.7
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.