CID 5496932

A70450

Structural Information

Molecular Formula
C42H70N6O5
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCC)O)N2CCN([C@@H](C2=O)CC3=CC=CC=C3)C(=O)N4CCN(CC4)C
InChI
InChI=1S/C42H70N6O5/c1-6-8-20-36(40(51)44-35(28-32-16-12-10-13-17-32)38(49)30-34(31(3)4)39(50)43-21-9-7-2)47-26-27-48(42(53)46-24-22-45(5)23-25-46)37(41(47)52)29-33-18-14-11-15-19-33/h11,14-15,18-19,31-32,34-38,49H,6-10,12-13,16-17,20-30H2,1-5H3,(H,43,50)(H,44,51)/t34-,35-,36-,37+,38-/m0/s1
InChIKey
NGCGSAFHWCZMPV-AKHKZFQHSA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-[(3R)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

738.5408 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.54808 273.7
[M+Na]+ 761.53002 261.0
[M-H]- 737.53352 273.5
[M+NH4]+ 756.57462 261.6
[M+K]+ 777.50396 258.3
[M+H-H2O]+ 721.53806 260.1
[M+HCOO]- 783.53900 267.8
[M+CH3COO]- 797.55465 293.4
[M+Na-2H]- 759.51547 257.6
[M]+ 738.54025 264.5
[M]- 738.54135 264.5
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.