CID 3002094

Chembl434668

Structural Information

Molecular Formula
C40H58N6O8S
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=S)[C@H](C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H58N6O8S/c1-23(2)31(36(50)46-32(24(3)4)38(51)53-10)45-35(49)30(22-28-19-15-12-16-20-28)44-34(48)29(21-27-17-13-11-14-18-27)43-33(47)25(5)41-37(55)26(6)42-39(52)54-40(7,8)9/h11-20,23-26,29-32H,21-22H2,1-10H3,(H,41,55)(H,42,52)(H,43,47)(H,44,48)(H,45,49)(H,46,50)/t25-,26-,29-,30-,31-,32-/m0/s1
InChIKey
RCDHVCFWRNEHGK-DUNHVNQZSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

782.4037 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.41098 270.4
[M+Na]+ 805.39292 273.7
[M-H]- 781.39642 278.5
[M+NH4]+ 800.43752 275.8
[M+K]+ 821.36686 263.5
[M+H-H2O]+ 765.40096 249.0
[M+HCOO]- 827.40190 276.3
[M+CH3COO]- 841.41755 307.4
[M+Na-2H]- 803.37837 309.4
[M]+ 782.40315 322.8
[M]- 782.40425 322.8
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.