CID 11847464

Chembl212749

Structural Information

Molecular Formula
C50H71N7O12
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)NNC(=O)C3=C(C=CC(=C3)NC(=O)C)OC
InChI
InChI=1S/C50H71N7O12/c1-28(2)24-39(47(62)55-45(31(7)8)50(65)67-11)52-48(63)43(29(3)4)53-41(59)14-12-22-68-36-19-16-33-17-20-37(26-34(33)25-36)69-23-13-15-42(60)54-44(30(5)6)49(64)57-56-46(61)38-27-35(51-32(9)58)18-21-40(38)66-10/h16-21,25-31,39,43-45H,12-15,22-24H2,1-11H3,(H,51,58)(H,52,63)(H,53,59)(H,54,60)(H,55,62)(H,56,61)(H,57,64)/t39-,43-,44-,45-/m0/s1
InChIKey
PZNQVYNNPGQNCM-HVWIWKRUSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[7-[4-[[(2S)-1-[2-(5-acetamido-2-methoxybenzoyl)hydrazinyl]-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

1
References

0
Patents

961.51605 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.52333 311.4
[M+Na]+ 984.50527 310.5
[M-H]- 960.50877 319.4
[M+NH4]+ 979.54987 314.9
[M+K]+ 1000.4792 301.7
[M+H-H2O]+ 944.51331 288.5
[M+HCOO]- 1006.5143 314.5
[M+CH3COO]- 1020.5299 344.9
[M+Na-2H]- 982.49072 351.7
[M]+ 961.51550 356.3
[M]- 961.51660 356.3
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.