CID 484661

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

Structural Information

Molecular Formula
C57H95N11O18
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)[C@H](CCC(=O)N)NC(=O)CCCOC1=NC(=CC=C1)OCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChI
InChI=1S/C57H95N11O18/c1-13-32(7)46(52(77)67-48(34(9)69)54(79)62-38(28-30(3)4)56(81)83-11)65-50(75)36(22-24-40(58)71)60-42(73)18-16-26-85-44-20-15-21-45(64-44)86-27-17-19-43(74)61-37(23-25-41(59)72)51(76)66-47(33(8)14-2)53(78)68-49(35(10)70)55(80)63-39(29-31(5)6)57(82)84-12/h15,20-21,30-39,46-49,69-70H,13-14,16-19,22-29H2,1-12H3,(H2,58,71)(H2,59,72)(H,60,73)(H,61,74)(H,62,79)(H,63,80)(H,65,75)(H,66,76)(H,67,77)(H,68,78)/t32-,33-,34+,35+,36-,37-,38-,39-,46-,47-,48-,49-/m0/s1
InChIKey
NCWNJTGRUCSVHV-KYSMMPCISA-N
Compound name
methyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[4-[6-[4-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutoxy]pyridin-2-yl]oxybutanoylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1221.6857 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1222.6930 351.6
[M+Na]+ 1244.6749 338.9
[M-H]- 1220.6784 360.4
[M+NH4]+ 1239.7195 350.1
[M+K]+ 1260.6489 334.3
[M+H-H2O]+ 1204.6830 324.2
[M+HCOO]- 1266.6839 348.4
[M+CH3COO]- 1280.6996 348.8
[M+Na-2H]- 1242.6604 394.1
[M]+ 1221.6852 376.0
[M]- 1221.6862 376.0
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.