CID 479196

Benzyl-{3-[[2-(benzyl-{3-[benzyl-(3-{[3-(benzyl-tert-butoxycarbonyl-amino)-propyl]-tert-butoxycarbonyl-amino}-propanoyl)-amino]-2-oxo-propyl}-carbamoyl)-ethyl]-(dimethyl-ethoxycarbonyl)-amino]-propyl}-carbamic acid dimethyl-ethyl ester

Structural Information

Molecular Formula
C63H88N6O11
SMILES
CC(C)(C)OC(=O)N(CCCN(CC1=CC=CC=C1)C(=O)OC(C)(C)C)CCC(=O)N(CC2=CC=CC=C2)CC(=O)CN(CC3=CC=CC=C3)C(=O)CCN(CCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C63H88N6O11/c1-60(2,3)77-56(73)64(37-25-39-66(58(75)79-62(7,8)9)43-49-27-17-13-18-28-49)41-35-54(71)68(45-51-31-21-15-22-32-51)47-53(70)48-69(46-52-33-23-16-24-34-52)55(72)36-42-65(57(74)78-61(4,5)6)38-26-40-67(59(76)80-63(10,11)12)44-50-29-19-14-20-30-50/h13-24,27-34H,25-26,35-48H2,1-12H3
InChIKey
LRMPQNYDSGJNPP-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[3-[[3-[benzyl-[3-[benzyl-[3-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-oxopropyl]amino]-3-oxopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1104.6511 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.6584 310.2
[M+Na]+ 1127.6403 316.1
[M-H]- 1103.6438 320.5
[M+NH4]+ 1122.6849 315.8
[M+K]+ 1143.6143 298.2
[M+H-H2O]+ 1087.6484 285.3
[M+HCOO]- 1149.6493 315.7
[M+CH3COO]- 1163.6650 359.8
[M+Na-2H]- 1125.6258 348.2
[M]+ 1104.6506 358.8
[M]- 1104.6516 358.8
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.