CID 484664

Chembl412382

Structural Information

Molecular Formula
C52H82N6O12
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](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/C52H82N6O12/c1-29(2)25-39(47(61)57-45(33(9)10)51(65)67-13)53-49(63)43(31(5)6)55-41(59)17-15-23-69-37-21-19-35-20-22-38(28-36(35)27-37)70-24-16-18-42(60)56-44(32(7)8)50(64)54-40(26-30(3)4)48(62)58-46(34(11)12)52(66)68-14/h19-22,27-34,39-40,43-46H,15-18,23-26H2,1-14H3,(H,53,63)(H,54,64)(H,55,59)(H,56,60)(H,57,61)(H,58,62)/t39-,40-,43-,44-,45-,46-/m0/s1
InChIKey
SVOHWMZXBFVEHY-DQDWUXFNSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[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]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

982.59906 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.60634 311.7
[M+Na]+ 1005.5883 309.3
[M-H]- 981.59178 321.5
[M+NH4]+ 1000.6329 315.2
[M+K]+ 1021.5622 299.0
[M+H-H2O]+ 965.59632 289.1
[M+HCOO]- 1027.5973 314.8
[M+CH3COO]- 1041.6129 345.3
[M+Na-2H]- 1003.5737 353.0
[M]+ 982.59851 358.4
[M]- 982.59961 358.4
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.