CID 479207

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

Structural Information

Molecular Formula
C67H98N6O11
SMILES
CC(C)(C)OC(=O)N(CCCCC(=O)N(CC1=CC=CC=C1)CC(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)O)CCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C
InChI
InChI=1S/C67H98N6O11/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/h13-24,31-38,57,74H,25-30,39-52H2,1-12H3
InChIKey
IHMATRYJMYZLNO-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-hydroxypropyl]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

1162.7294 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.7367 320.4
[M+Na]+ 1185.7186 326.2
[M-H]- 1161.7221 330.4
[M+NH4]+ 1180.7632 325.8
[M+K]+ 1201.6926 308.4
[M+H-H2O]+ 1145.7267 295.0
[M+HCOO]- 1207.7276 325.5
[M+CH3COO]- 1221.7433 367.0
[M+Na-2H]- 1183.7041 358.9
[M]+ 1162.7289 368.3
[M]- 1162.7299 368.3
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.