CID 487454

[nonanyl-fd(obzl)c(oet)]2

Structural Information

Molecular Formula
C68H92N6O14S2
SMILES
CCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)OCC2=CC=CC=C2)C(=O)N[C@@H](CSSC[C@@H](C(=O)OCC)NC(=O)[C@H](CC(=O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CCCCCCCC)C(=O)OCC
InChI
InChI=1S/C68H92N6O14S2/c1-5-9-11-13-15-29-39-59(75)69-53(41-49-31-21-17-22-32-49)63(79)71-55(43-61(77)87-45-51-35-25-19-26-36-51)65(81)73-57(67(83)85-7-3)47-89-90-48-58(68(84)86-8-4)74-66(82)56(44-62(78)88-46-52-37-27-20-28-38-52)72-64(80)54(42-50-33-23-18-24-34-50)70-60(76)40-30-16-14-12-10-6-2/h17-28,31-38,53-58H,5-16,29-30,39-48H2,1-4H3,(H,69,75)(H,70,76)(H,71,79)(H,72,80)(H,73,81)(H,74,82)/t53-,54-,55-,56-,57-,58-/m0/s1
InChIKey
ZQTQTXHNPSJYKX-BMFARTNFSA-N
Compound name
benzyl (3S)-4-[[(2R)-1-ethoxy-3-[[(2R)-3-ethoxy-2-[[(2S)-2-[[(2S)-2-(nonanoylamino)-3-phenylpropanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-(nonanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1280.6113 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1281.6186 353.1
[M+Na]+ 1303.6005 356.3
[M-H]- 1279.6040 363.3
[M+NH4]+ 1298.6451 358.2
[M+K]+ 1319.5745 343.2
[M+H-H2O]+ 1263.6086 328.5
[M+HCOO]- 1325.6095 356.8
[M+CH3COO]- 1339.6252 368.8
[M+Na-2H]- 1301.5860 390.9
[M]+ 1280.6108 406.0
[M]- 1280.6118 406.0
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.