CID 11556711

Carfilzomib

Structural Information

Molecular Formula
C40H57N5O7
SMILES
CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4
InChI
InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
InChIKey
BLMPQMFVWMYDKT-NZTKNTHTSA-N
Compound name
(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

950
References

29847
Patents

719.4258 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.43308 259.0
[M+Na]+ 742.41502 250.2
[M-H]- 718.41852 266.7
[M+NH4]+ 737.45962 247.4
[M+K]+ 758.38896 253.4
[M+H-H2O]+ 702.42306 250.1
[M+HCOO]- 764.42400 265.5
[M+CH3COO]- 778.43965 292.2
[M+Na-2H]- 740.40047 251.2
[M]+ 719.42525 261.4
[M]- 719.42635 261.4
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

patents stripe