CID 479198

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

Structural Information

Molecular Formula
C67H96N6O11
SMILES
CC(C)(C)OC(=O)N(CCCCC(=O)N(CC1=CC=CC=C1)CC(=O)CN(CC2=CC=CC=C2)C(=O)CCCCN(CCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C
InChI
InChI=1S/C67H96N6O11/c1-64(2,3)81-60(77)68(43-29-45-70(62(79)83-66(7,8)9)47-53-31-17-13-18-32-53)41-27-25-39-58(75)72(49-55-35-21-15-22-36-55)51-57(74)52-73(50-56-37-23-16-24-38-56)59(76)40-26-28-42-69(61(78)82-65(4,5)6)44-30-46-71(63(80)84-67(10,11)12)48-54-33-19-14-20-34-54/h13-24,31-38H,25-30,39-52H2,1-12H3
InChIKey
HVKOAKOCABRKIJ-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[3-[[5-[benzyl-[3-[benzyl-[5-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-2-oxopropyl]amino]-5-oxopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1160.7137 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.7210 319.6
[M+Na]+ 1183.7029 325.5
[M-H]- 1159.7064 329.9
[M+NH4]+ 1178.7475 325.1
[M+K]+ 1199.6769 307.2
[M+H-H2O]+ 1143.7110 294.5
[M+HCOO]- 1205.7119 324.8
[M+CH3COO]- 1219.7276 367.9
[M+Na-2H]- 1181.6884 357.9
[M]+ 1160.7132 367.9
[M]- 1160.7142 367.9
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.