CID 482852

N-{1-[n-({5-[(2-{(2r)-2-[(tert-butoxy)carbonylamino]-4-methylpentanoylamino}(2s)-3-phenylpropanoylamino)methyl](2s,3s,4s,5s)-3,4-dihydroxyoxolan-2-yl}methyl)carbamoyl](1s)-2-phenylethyl}(2s)-2-[(tert-butoxy)carbonylamino]-4-methylpentanamide

Structural Information

Molecular Formula
C46H70N6O11
SMILES
CC(C)C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC[C@H]2[C@H]([C@@H]([C@@H](O2)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H70N6O11/c1-27(2)21-31(51-43(59)62-45(5,6)7)41(57)49-33(23-29-17-13-11-14-18-29)39(55)47-25-35-37(53)38(54)36(61-35)26-48-40(56)34(24-30-19-15-12-16-20-30)50-42(58)32(22-28(3)4)52-44(60)63-46(8,9)10/h11-20,27-28,31-38,53-54H,21-26H2,1-10H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,60)/t31-,32+,33-,34-,35-,36-,37+,38+/m0/s1
InChIKey
ZBBRBCUYRMKZDI-UFEFWMSBSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[[(2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]methyl]oxolan-2-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

882.51025 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.51753 290.5
[M+Na]+ 905.49947 291.4
[M-H]- 881.50297 297.3
[M+NH4]+ 900.54407 294.2
[M+K]+ 921.47341 287.5
[M+H-H2O]+ 865.50751 269.1
[M+HCOO]- 927.50845 294.4
[M+CH3COO]- 941.52410 323.9
[M+Na-2H]- 903.48492 326.1
[M]+ 882.50970 328.1
[M]- 882.51080 328.1
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.