CID 11847293

Chembl264586

Structural Information

Molecular Formula
C43H60N6O10
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)NNC(=O)C3=C(C=CC(=C3)N)OC
InChI
InChI=1S/C43H60N6O10/c1-25(2)21-34(41(53)47-39(27(5)6)43(55)57-8)45-42(54)38(26(3)4)46-36(50)11-9-19-58-31-16-13-28-14-17-32(23-29(28)22-31)59-20-10-12-37(51)48-49-40(52)33-24-30(44)15-18-35(33)56-7/h13-18,22-27,34,38-39H,9-12,19-21,44H2,1-8H3,(H,45,54)(H,46,50)(H,47,53)(H,48,51)(H,49,52)/t34-,38-,39-/m0/s1
InChIKey
YHDDOVCQPQESOX-TVVOWOTGSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[7-[4-[2-(5-amino-2-methoxybenzoyl)hydrazinyl]-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

820.4371 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.44438 285.4
[M+Na]+ 843.42632 287.2
[M-H]- 819.42982 290.7
[M+NH4]+ 838.47092 289.2
[M+K]+ 859.40026 278.8
[M+H-H2O]+ 803.43436 264.2
[M+HCOO]- 865.43530 289.5
[M+CH3COO]- 879.45095 320.3
[M+Na-2H]- 841.41177 322.0
[M]+ 820.43655 327.7
[M]- 820.43765 327.7
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.