CID 479199

Benzyl-{6-[[5-(benzyl-{3-[benzyl-(6-{[6-(benzyl-tert-butoxycarbonyl-amino)-hexyl]-tert-butoxycarbonyl-amino}-hexanoyl)-amino]- 2-oxo-propyl}-carbamoyl)-pentyl]-(dimethyl-ethoxycarbonyl)-amino]-hexyl}-carbamic acid dimethyl-ethyl ester

Structural Information

Molecular Formula
C75H112N6O11
SMILES
CC(C)(C)OC(=O)N(CCCCCCN(CC1=CC=CC=C1)C(=O)OC(C)(C)C)CCCCCC(=O)N(CC2=CC=CC=C2)CC(=O)CN(CC3=CC=CC=C3)C(=O)CCCCCN(CCCCCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C75H112N6O11/c1-72(2,3)89-68(85)76(49-33-13-15-35-53-78(70(87)91-74(7,8)9)55-61-39-23-17-24-40-61)51-37-21-31-47-66(83)80(57-63-43-27-19-28-44-63)59-65(82)60-81(58-64-45-29-20-30-46-64)67(84)48-32-22-38-52-77(69(86)90-73(4,5)6)50-34-14-16-36-54-79(71(88)92-75(10,11)12)56-62-41-25-18-26-42-62/h17-20,23-30,39-46H,13-16,21-22,31-38,47-60H2,1-12H3
InChIKey
APARLTWIKZMYLL-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[6-[[6-[benzyl-[3-[benzyl-[6-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-2-oxopropyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1272.8389 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1273.8462 338.0
[M+Na]+ 1295.8281 343.9
[M-H]- 1271.8316 348.2
[M+NH4]+ 1290.8727 352.4
[M+K]+ 1311.8021 324.7
[M+H-H2O]+ 1255.8362 312.4
[M+HCOO]- 1317.8371 309.1
[M+CH3COO]- 1331.8528 383.1
[M+Na-2H]- 1293.8136 376.8
[M]+ 1272.8384 385.6
[M]- 1272.8394 385.6
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.