CID 5493563

Ns00121882

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.2544 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.261676 234.5
[M+Na]+ 586.243618 230.3
[M-H]- 562.247124 238.6
[M+NH4]+ 581.288223 234.0
[M+K]+ 602.217558 229.3
[M+H-H2O]+ 546.251660 222.4
[M+HCOO]- 608.252601 249.7
[M+CH3COO]- 622.268251 265.9
[M+Na-2H]- 584.229066 227.0
[M]+ 563.25385142 228.3
[M]- 563.25494858 228.3
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.