CID 3013658

Chembl267183

Structural Information

Molecular Formula
C50H78N6O12
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C50H78N6O12/c1-29(2)25-38(45(51)60)53-46(61)37(21-22-42(59)68-50(9,10)11)52-40(57)15-13-23-66-35-19-17-33-18-20-36(28-34(33)27-35)67-24-14-16-41(58)55-43(31(5)6)48(63)54-39(26-30(3)4)47(62)56-44(32(7)8)49(64)65-12/h17-20,27-32,37-39,43-44H,13-16,21-26H2,1-12H3,(H2,51,60)(H,52,57)(H,53,61)(H,54,63)(H,55,58)(H,56,62)/t37-,38-,39-,43-,44-/m0/s1
InChIKey
UZJPVQCJDMYHJV-SZZYCBGKSA-N
Compound name
tert-butyl (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.56775 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.57503 298.3
[M+Na]+ 977.55697 296.9
[M-H]- 953.56047 306.4
[M+NH4]+ 972.60157 301.6
[M+K]+ 993.53091 286.9
[M+H-H2O]+ 937.56501 276.0
[M+HCOO]- 999.56595 301.6
[M+CH3COO]- 1013.5816 340.4
[M+Na-2H]- 975.54242 338.4
[M]+ 954.56720 340.9
[M]- 954.56830 340.9
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.