CID 479206

Benzyl-{5-[[4-(benzyl-{3-[benzyl-(5-{[5-(benzyl-tert-butoxycarbonyl-amino)-pentyl]-tert-butoxycarbonyl-amino}-pentanoyl)-amino]-2-hydroxy-propyl}-carbamoyl)-butyl]-(dimethyl-ethoxycarbonyl)-amino]-pentyl}-carbamic acid dimethyl-ethyl ester

Structural Information

Molecular Formula
C71H106N6O11
SMILES
CC(C)(C)OC(=O)N(CCCCCN(CC1=CC=CC=C1)C(=O)OC(C)(C)C)CCCCC(=O)N(CC2=CC=CC=C2)CC(CN(CC3=CC=CC=C3)C(=O)CCCCN(CCCCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C71H106N6O11/c1-68(2,3)85-64(81)72(45-29-17-31-49-74(66(83)87-70(7,8)9)51-57-35-19-13-20-36-57)47-33-27-43-62(79)76(53-59-39-23-15-24-40-59)55-61(78)56-77(54-60-41-25-16-26-42-60)63(80)44-28-34-48-73(65(82)86-69(4,5)6)46-30-18-32-50-75(67(84)88-71(10,11)12)52-58-37-21-14-22-38-58/h13-16,19-26,35-42,61,78H,17-18,27-34,43-56H2,1-12H3
InChIKey
MKGDAWFEPKEUOG-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[5-[[5-[benzyl-[3-[benzyl-[5-[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-2-hydroxypropyl]amino]-5-oxopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1218.792 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1219.7993 329.7
[M+Na]+ 1241.7812 335.5
[M-H]- 1217.7847 339.7
[M+NH4]+ 1236.8258 335.0
[M+K]+ 1257.7552 317.3
[M+H-H2O]+ 1201.7893 304.1
[M+HCOO]- 1263.7902 334.5
[M+CH3COO]- 1277.8059 374.7
[M+Na-2H]- 1239.7667 368.5
[M]+ 1218.7915 377.3
[M]- 1218.7925 377.3
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.