CID 484539

Schembl7440726

Structural Information

Molecular Formula
C50H68F3N7O14
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](C2=CC=CC=C2)C(C)C)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/C50H68F3N7O14/c1-26(2)22-32(44(70)58-35(25-50(51,52)53)41(68)47(73)59-40(27(3)4)29-15-10-9-11-16-29)57-48(74)42(49(6,7)8)60-46(72)33(23-30-17-13-12-14-28(30)5)56-43(69)31(18-20-37(62)63)55-45(71)34(24-39(66)67)54-36(61)19-21-38(64)65/h9-17,26-27,31-35,40,42H,18-25H2,1-8H3,(H,54,61)(H,55,71)(H,56,69)(H,57,74)(H,58,70)(H,59,73)(H,60,72)(H,62,63)(H,64,65)(H,66,67)/t31-,32-,33-,34-,35-,40-,42+/m0/s1
InChIKey
SQQFGHYTWWEYTB-YIKNQNRWSA-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)-2-methyl-1-phenylpropyl]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

1047.4777 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.4850 304.6
[M+Na]+ 1070.4669 300.8
[M-H]- 1046.4704 315.2
[M+NH4]+ 1065.5115 307.4
[M+K]+ 1086.4409 292.1
[M+H-H2O]+ 1030.4750 279.2
[M+HCOO]- 1092.4759 307.0
[M+CH3COO]- 1106.4916 308.8
[M+Na-2H]- 1068.4524 347.4
[M]+ 1047.4772 344.6
[M]- 1047.4782 344.6
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

patents stripe