CID 9829352

Frakefamide

Structural Information

Molecular Formula
C30H34FN5O5
SMILES
C[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)/t18-,24+,25+,26+/m1/s1
InChIKey
GTPHQORJKFJIRB-JTQLPTLWSA-N
Compound name
(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

387
Patents

563.2544 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.26168 231.1
[M+Na]+ 586.24362 233.5
[M+NH4]+ 581.28822 231.0
[M+K]+ 602.21756 232.3
[M-H]- 562.24712 233.1
[M+Na-2H]- 584.22907 233.4
[M]+ 563.25385 230.8
[M]- 563.25495 230.8
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