CID 3013660

Chembl376450

Structural Information

Molecular Formula
C46H70N6O12
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)O)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/C46H70N6O12/c1-26(2)22-35(42(47)57)49-43(58)34(18-19-39(55)56)48-37(53)12-10-20-63-32-16-14-30-15-17-33(25-31(30)24-32)64-21-11-13-38(54)51-40(28(5)6)45(60)50-36(23-27(3)4)44(59)52-41(29(7)8)46(61)62-9/h14-17,24-29,34-36,40-41H,10-13,18-23H2,1-9H3,(H2,47,57)(H,48,53)(H,49,58)(H,50,60)(H,51,54)(H,52,59)(H,55,56)/t34-,35-,36-,40-,41-/m0/s1
InChIKey
RGFRKOGKENKSEM-QTVQRZEMSA-N
Compound name
(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-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

898.5052 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.51248 294.6
[M+Na]+ 921.49442 292.3
[M-H]- 897.49792 301.9
[M+NH4]+ 916.53902 297.5
[M+K]+ 937.46836 284.4
[M+H-H2O]+ 881.50246 272.5
[M+HCOO]- 943.50340 297.5
[M+CH3COO]- 957.51905 331.3
[M+Na-2H]- 919.47987 333.8
[M]+ 898.50465 336.7
[M]- 898.50575 336.7
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.