CID 484662

Bis(tlnfome)-5-[6-(4-oxo-pentyloxy)-pyridin-2-yloxy]-pentan-2-one

Structural Information

Molecular Formula
C61H87N11O18
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)CCCOC2=NC(=CC=C2)OCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OC)O
InChI
InChI=1S/C61H87N11O18/c1-34(2)28-40(54(79)64-42(32-46(62)75)56(81)68-44(60(85)87-7)30-38-18-11-9-12-19-38)66-58(83)52(36(5)73)70-48(77)22-16-26-89-50-24-15-25-51(72-50)90-27-17-23-49(78)71-53(37(6)74)59(84)67-41(29-35(3)4)55(80)65-43(33-47(63)76)57(82)69-45(61(86)88-8)31-39-20-13-10-14-21-39/h9-15,18-21,24-25,34-37,40-45,52-53,73-74H,16-17,22-23,26-33H2,1-8H3,(H2,62,75)(H2,63,76)(H,64,79)(H,65,80)(H,66,83)(H,67,84)(H,68,81)(H,69,82)(H,70,77)(H,71,78)/t36-,37-,40+,41+,42+,43+,44+,45+,52+,53+/m1/s1
InChIKey
FRSAXEPCYIKYSK-WPPPNIFGSA-N
Compound name
methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[4-[6-[4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]pyridin-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1261.623 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1262.6303 355.1
[M+Na]+ 1284.6122 345.2
[M-H]- 1260.6157 364.7
[M+NH4]+ 1279.6568 354.8
[M+K]+ 1300.5862 340.1
[M+H-H2O]+ 1244.6203 325.5
[M+HCOO]- 1306.6212 352.9
[M+CH3COO]- 1320.6369 353.2
[M+Na-2H]- 1282.5977 397.3
[M]+ 1261.6225 385.2
[M]- 1261.6235 385.2
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.