CID 135771880

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

Structural Information

Molecular Formula
C47H76N6O12
SMILES
CCCCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)O[C@H](C)[C@@H](C(=O)N[C@H]1CCCCN(C1=O)O)NC(=O)OC(C)(C)C)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O
InChI
InChI=1S/C47H76N6O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-29-39(55)52(61)30-23-22-27-36(49-41(56)37-32-63-43(50-37)34-25-19-20-28-38(34)54)45(59)64-33(2)40(51-46(60)65-47(3,4)5)42(57)48-35-26-21-24-31-53(62)44(35)58/h19-20,25,28,33,35-37,40,54,61-62H,6-18,21-24,26-27,29-32H2,1-5H3,(H,48,57)(H,49,56)(H,51,60)/t33-,35+,36+,37?,40+/m1/s1
InChIKey
ICXLFVMPCMRBJA-VQMPPPRSSA-N
Compound name
[(2R,3S)-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (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

916.5521 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.55938 287.3
[M+Na]+ 939.54132 280.9
[M-H]- 915.54482 283.9
[M+NH4]+ 934.58592 284.5
[M+K]+ 955.51526 266.6
[M+H-H2O]+ 899.54936 262.5
[M+HCOO]- 961.55030 285.0
[M+CH3COO]- 975.56595 317.5
[M+Na-2H]- 937.52677 307.4
[M]+ 916.55155 306.0
[M]- 916.55265 306.0
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.