CID 3013662

Chembl375050

Structural Information

Molecular Formula
C51H81N7O12
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(=N2)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/C51H81N7O12/c1-28(2)25-37(46(61)57-44(32(9)10)50(65)67-13)53-48(63)42(30(5)6)55-39(59)17-15-23-69-35-21-19-34-20-22-41(52-36(34)27-35)70-24-16-18-40(60)56-43(31(7)8)49(64)54-38(26-29(3)4)47(62)58-45(33(11)12)51(66)68-14/h19-22,27-33,37-38,42-45H,15-18,23-26H2,1-14H3,(H,53,63)(H,54,64)(H,55,59)(H,56,60)(H,57,61)(H,58,62)/t37-,38-,42-,43-,44-,45-/m0/s1
InChIKey
SDENKGJNXFFADZ-PMDQCBHHSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[2-[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]quinolin-7-yl]oxybutanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

983.5943 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.60158 311.1
[M+Na]+ 1006.5835 308.0
[M-H]- 982.58702 319.1
[M+NH4]+ 1001.6281 313.8
[M+K]+ 1022.5575 296.9
[M+H-H2O]+ 966.59156 287.9
[M+HCOO]- 1028.5925 313.4
[M+CH3COO]- 1042.6082 345.0
[M+Na-2H]- 1004.5690 349.7
[M]+ 983.59375 356.2
[M]- 983.59485 356.2
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.