CID 484536

(4s)-5-[[(1s)-2-[[(1s)-1-[[(1s)-1-[[(1s)-2,3-dioxo-3-[[(1r)-1-phenylethyl]amino]-1-(2,2,2-trifluoroethyl)propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2,2-dimethyl-propyl]amino]-1-(o-tolylmethyl)-2-oxo-ethyl]amino]-4-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C48H64F3N7O14
SMILES
CC1=CC=CC=C1C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)(F)F)C(=O)C(=O)N[C@H](C)C2=CC=CC=C2)C(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C48H64F3N7O14/c1-25(2)21-31(42(68)57-34(24-48(49,50)51)39(66)45(71)52-27(4)28-14-9-8-10-15-28)56-46(72)40(47(5,6)7)58-44(70)32(22-29-16-12-11-13-26(29)3)55-41(67)30(17-19-36(60)61)54-43(69)33(23-38(64)65)53-35(59)18-20-37(62)63/h8-16,25,27,30-34,40H,17-24H2,1-7H3,(H,52,71)(H,53,59)(H,54,69)(H,55,67)(H,56,72)(H,57,68)(H,58,70)(H,60,61)(H,62,63)(H,64,65)/t27-,30+,31+,32+,33+,34+,40-/m1/s1
InChIKey
MKZMSPZMLQRZHL-RNLIEABNSA-N
Compound name
(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-4,5-dioxo-5-[[(1R)-1-phenylethyl]amino]pentan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1019.44635 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.4536 299.3
[M+Na]+ 1042.4356 295.7
[M-H]- 1018.4391 309.2
[M+NH4]+ 1037.4802 302.0
[M+K]+ 1058.4095 287.4
[M+H-H2O]+ 1002.4436 274.2
[M+HCOO]- 1064.4446 301.8
[M+CH3COO]- 1078.4602 303.7
[M+Na-2H]- 1040.4210 341.3
[M]+ 1019.4458 338.3
[M]- 1019.4469 338.3
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.