CID 479208

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

Structural Information

Molecular Formula
C75H114N6O11
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(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)O
InChI
InChI=1S/C75H114N6O11/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/h17-20,23-30,39-46,65,82H,13-16,21-22,31-38,47-60H2,1-12H3
InChIKey
CTJUMMFJMKEBBP-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-hydroxypropyl]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

1274.8546 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1275.8619 338.8
[M+Na]+ 1297.8438 344.7
[M-H]- 1273.8473 348.8
[M+NH4]+ 1292.8884 344.1
[M+K]+ 1313.8178 326.0
[M+H-H2O]+ 1257.8519 313.0
[M+HCOO]- 1319.8528 343.3
[M+CH3COO]- 1333.8685 382.2
[M+Na-2H]- 1295.8293 378.0
[M]+ 1274.8541 386.1
[M]- 1274.8551 386.1
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.