CID 6320652

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

Structural Information

Molecular Formula
C43H73N7O5
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCN(C)C)O)N2CCN([C@H](C2=O)CC3=CC=CC=C3)C(=O)N4CCN(CC4)C
InChI
InChI=1S/C43H73N7O5/c1-7-8-20-37(49-27-28-50(43(55)48-25-23-47(6)24-26-48)38(42(49)54)30-34-18-13-10-14-19-34)41(53)45-36(29-33-16-11-9-12-17-33)39(51)31-35(32(2)3)40(52)44-21-15-22-46(4)5/h10,13-14,18-19,32-33,35-39,51H,7-9,11-12,15-17,20-31H2,1-6H3,(H,44,52)(H,45,53)/t35-,36-,37-,38-,39-/m0/s1
InChIKey
KSSLFQRMRXRJIA-MQDBWYGVSA-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-[3-(dimethylamino)propyl]-4-hydroxy-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

767.5673 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.57458 277.2
[M+Na]+ 790.55652 263.5
[M-H]- 766.56002 278.2
[M+NH4]+ 785.60112 264.4
[M+K]+ 806.53046 262.5
[M+H-H2O]+ 750.56456 263.7
[M+HCOO]- 812.56550 272.7
[M+CH3COO]- 826.58115 303.7
[M+Na-2H]- 788.54197 261.6
[M]+ 767.56675 269.2
[M]- 767.56785 269.2
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.