CID 6478188

Chembl97329

Structural Information

Molecular Formula
C40H51N5O6
SMILES
CCN(CC)C1=CC=C(C=C1)C(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C40H51N5O6/c1-5-45(6-2)33-21-17-31(18-22-33)36(46)23-19-32(20-24-37(41)47)42-38(48)35(26-29-13-9-7-10-14-29)43-39(49)34(25-28(3)4)44-40(50)51-27-30-15-11-8-12-16-30/h7-19,21-23,28,32,34-35H,5-6,20,24-27H2,1-4H3,(H2,41,47)(H,42,48)(H,43,49)(H,44,50)/b23-19+/t32-,34+,35+/m1/s1
InChIKey
XGQHWFJOIPWTPS-NQIMDJOHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[4-(diethylamino)phenyl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

697.3839 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.39118 273.3
[M+Na]+ 720.37312 264.1
[M-H]- 696.37662 279.3
[M+NH4]+ 715.41772 268.0
[M+K]+ 736.34706 264.8
[M+H-H2O]+ 680.38116 260.1
[M+HCOO]- 742.38210 288.0
[M+CH3COO]- 756.39775 294.9
[M+Na-2H]- 718.35857 262.6
[M]+ 697.38335 273.8
[M]- 697.38445 273.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.