CID 6320651

(2s,4s,5s)-5-[[(2s)-2-[(3s)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxo-piperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-n-(2-dimethylaminoethyl)-4-hydroxy-2-isopropyl-hexanamide

Structural Information

Molecular Formula
C42H71N7O5
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCN(C)C)O)N2CCN([C@H](C2=O)CC3=CC=CC=C3)C(=O)N4CCN(CC4)C
InChI
InChI=1S/C42H71N7O5/c1-7-8-19-36(48-26-27-49(42(54)47-24-22-46(6)23-25-47)37(41(48)53)29-33-17-13-10-14-18-33)40(52)44-35(28-32-15-11-9-12-16-32)38(50)30-34(31(2)3)39(51)43-20-21-45(4)5/h10,13-14,17-18,31-32,34-38,50H,7-9,11-12,15-16,19-30H2,1-6H3,(H,43,51)(H,44,52)/t34-,35-,36-,37-,38-/m0/s1
InChIKey
GTHDYUYBZNOOOE-LQWITFIISA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-[(3S)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl]hexanoyl]amino]-6-cyclohexyl-N-[2-(dimethylamino)ethyl]-4-hydroxy-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

753.5517 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.55898 273.7
[M+Na]+ 776.54092 260.5
[M-H]- 752.54442 275.0
[M+NH4]+ 771.58552 261.5
[M+K]+ 792.51486 259.7
[M+H-H2O]+ 736.54896 260.4
[M+HCOO]- 798.54990 269.6
[M+CH3COO]- 812.56555 301.1
[M+Na-2H]- 774.52637 258.5
[M]+ 753.55115 265.4
[M]- 753.55225 265.4
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.