CID 49767692

Saq-c(o)c2c(o)oleoyl

Structural Information

Molecular Formula
C81H124N6O12
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCC(=O)O[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)C1=NC2=CC=CC=C2C=C1)CC(=O)N)CC3=CC=CC=C3)CN4[C@@H](C[C@H]5[C@@H](C4)CCCC5)C(=O)NC(C)(C)C)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C81H124N6O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-49-74(89)96-60-66(61-97-75(90)50-38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)98-76(91)53-54-77(92)99-72(59-87-58-65-47-40-39-46-64(65)56-71(87)80(95)86-81(3,4)5)69(55-62-43-35-34-36-44-62)84-79(94)70(57-73(82)88)85-78(93)68-52-51-63-45-41-42-48-67(63)83-68/h20-23,34-36,41-45,48,51-52,64-66,69-72H,6-19,24-33,37-40,46-47,49-50,53-61H2,1-5H3,(H2,82,88)(H,84,94)(H,85,93)(H,86,95)/b22-20-,23-21-/t64-,65+,69-,70-,71-,72+/m0/s1
InChIKey
HRMCDYRSHVFZIM-LGHYNOQMSA-N
Compound name
1-O-[(2R,3S)-1-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutan-2-yl] 4-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1372.9277 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1373.9350 365.9
[M+Na]+ 1395.9169 365.9
[M-H]- 1371.9204 367.9
[M+NH4]+ 1390.9615 366.8
[M+K]+ 1411.8909 350.7
[M+H-H2O]+ 1355.9250 339.7
[M+HCOO]- 1417.9259 365.5
[M+CH3COO]- 1431.9416 392.8
[M+Na-2H]- 1393.9024 395.4
[M]+ 1372.9272 398.4
[M]- 1372.9282 398.4
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.