CID 5464104

Casokefamide

Structural Information

Molecular Formula
C33H40N6O7
SMILES
C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C33H40N6O7/c1-19(36-32(45)26(34)16-22-8-12-24(40)13-9-22)31(44)39-28(18-21-6-4-3-5-7-21)33(46)37-20(2)30(43)38-27(29(35)42)17-23-10-14-25(41)15-11-23/h3-15,19-20,26-28,40-41H,16-18,34H2,1-2H3,(H2,35,42)(H,36,45)(H,37,46)(H,38,43)(H,39,44)/t19-,20-,26+,27+,28+/m1/s1
InChIKey
XDRHVZLDLNGKLM-FLVVDCEDSA-N
Compound name
(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

66
Patents

632.29584 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.303116 249.2
[M+Na]+ 655.285058 252.6
[M-H]- 631.288564 252.9
[M+NH4]+ 650.329663 253.4
[M+K]+ 671.258998 247.5
[M+H-H2O]+ 615.293100 227.5
[M+HCOO]- 677.294041 254.4
[M+CH3COO]- 691.309691 281.4
[M+Na-2H]- 653.270506 284.4
[M]+ 632.29529142 292.1
[M]- 632.29638858 292.1
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

patents stripe