CID 49767691

Saq-c(o)c2c(o)glypalm

Structural Information

Molecular Formula
C77H120N6O12
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C77H120N6O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-33-45-70(85)92-56-62(57-93-71(86)46-34-29-27-25-23-21-19-17-15-13-11-9-7-2)94-72(87)49-50-73(88)95-68(55-83-54-61-43-36-35-42-60(61)52-67(83)76(91)82-77(3,4)5)65(51-58-39-31-30-32-40-58)80-75(90)66(53-69(78)84)81-74(89)64-48-47-59-41-37-38-44-63(59)79-64/h30-32,37-41,44,47-48,60-62,65-68H,6-29,33-36,42-43,45-46,49-57H2,1-5H3,(H2,78,84)(H,80,90)(H,81,89)(H,82,91)/t60-,61+,65-,66-,67-,68+/m0/s1
InChIKey
SJVRSASDVBBNHY-AXAUGZSESA-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-di(hexadecanoyloxy)propan-2-yl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1320.8964 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1321.9037 359.1
[M+Na]+ 1343.8856 359.3
[M-H]- 1319.8891 361.0
[M+NH4]+ 1338.9302 360.1
[M+K]+ 1359.8596 344.5
[M+H-H2O]+ 1303.8937 333.2
[M+HCOO]- 1365.8946 359.0
[M+CH3COO]- 1379.9103 386.4
[M+Na-2H]- 1341.8711 388.5
[M]+ 1320.8959 392.0
[M]- 1320.8969 392.0
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.