CID 484543

Schembl7436343

Structural Information

Molecular Formula
C53H68F3N7O14
SMILES
CC[C@@H](C1=CC2=CC=CC=C2C=C1)NC(=O)C(=O)[C@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC3=CC=CC=C3C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C53H68F3N7O14/c1-8-34(33-18-17-30-14-11-12-16-32(30)24-33)58-50(76)44(71)39(27-53(54,55)56)62-47(73)36(23-28(2)3)61-51(77)45(52(5,6)7)63-49(75)37(25-31-15-10-9-13-29(31)4)60-46(72)35(19-21-41(65)66)59-48(74)38(26-43(69)70)57-40(64)20-22-42(67)68/h9-18,24,28,34-39,45H,8,19-23,25-27H2,1-7H3,(H,57,64)(H,58,76)(H,59,74)(H,60,72)(H,61,77)(H,62,73)(H,63,75)(H,65,66)(H,67,68)(H,69,70)/t34-,35-,36-,37-,38-,39-,45+/m0/s1
InChIKey
GOWAZEHKZOVILU-OXRIQXLHSA-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-5-[[(1S)-1-naphthalen-2-ylpropyl]amino]-4,5-dioxopentan-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

1083.4777 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1084.4850 310.6
[M+Na]+ 1106.4669 307.7
[M-H]- 1082.4704 320.9
[M+NH4]+ 1101.5115 313.6
[M+K]+ 1122.4409 299.1
[M+H-H2O]+ 1066.4750 285.2
[M+HCOO]- 1128.4759 313.2
[M+CH3COO]- 1142.4916 314.8
[M+Na-2H]- 1104.4524 352.7
[M]+ 1083.4772 351.7
[M]- 1083.4782 351.7
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

No patent data available for this compound.