CID 484535

Schembl7443608

Structural Information

Molecular Formula
C47H62F3N7O14
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)NCC2=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/C47H62F3N7O14/c1-25(2)20-30(41(67)56-33(23-47(48,49)50)38(65)44(70)51-24-27-13-8-7-9-14-27)55-45(71)39(46(4,5)6)57-43(69)31(21-28-15-11-10-12-26(28)3)54-40(66)29(16-18-35(59)60)53-42(68)32(22-37(63)64)52-34(58)17-19-36(61)62/h7-15,25,29-33,39H,16-24H2,1-6H3,(H,51,70)(H,52,58)(H,53,68)(H,54,66)(H,55,71)(H,56,67)(H,57,69)(H,59,60)(H,61,62)(H,63,64)/t29-,30-,31-,32-,33-,39+/m0/s1
InChIKey
FRGWURYHPUCUDI-SBNLHRIVSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-5-(benzylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1005.43066 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.4379 296.4
[M+Na]+ 1028.4199 293.0
[M-H]- 1004.4234 305.7
[M+NH4]+ 1023.4645 299.0
[M+K]+ 1044.3938 285.0
[M+H-H2O]+ 988.42792 271.5
[M+HCOO]- 1050.4289 298.9
[M+CH3COO]- 1064.4445 300.9
[M+Na-2H]- 1026.4053 337.9
[M]+ 1005.4301 334.4
[M]- 1005.4312 334.4
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.