CID 484652

Bis(qiome)-5-[3-(4-oxo-pentyloxy)-phenoxy]-pentan-2-one

Structural Information

Molecular Formula
C38H60N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)OC)NC(=O)[C@H](CCC(=O)N)NC(=O)CCCOC1=CC(=CC=C1)OCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)OC
InChI
InChI=1S/C38H60N6O12/c1-7-23(3)33(37(51)53-5)43-35(49)27(16-18-29(39)45)41-31(47)14-10-20-55-25-12-9-13-26(22-25)56-21-11-15-32(48)42-28(17-19-30(40)46)36(50)44-34(24(4)8-2)38(52)54-6/h9,12-13,22-24,27-28,33-34H,7-8,10-11,14-21H2,1-6H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t23-,24-,27-,28-,33-,34-/m0/s1
InChIKey
KLWGLMLPXXQLBU-JMPSBRMBSA-N
Compound name
methyl (2S,3S)-2-[[(2S)-5-amino-2-[4-[3-[4-[[(2S)-5-amino-1-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutoxy]phenoxy]butanoylamino]-5-oxopentanoyl]amino]-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.42694 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.43422 274.1
[M+Na]+ 815.41616 271.9
[M-H]- 791.41966 278.7
[M+NH4]+ 810.46076 276.2
[M+K]+ 831.39010 265.0
[M+H-H2O]+ 775.42420 253.1
[M+HCOO]- 837.42514 276.8
[M+CH3COO]- 851.44079 311.9
[M+Na-2H]- 813.40161 310.9
[M]+ 792.42639 309.4
[M]- 792.42749 309.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.