CID 16078256

Saq-c(o)c4man

Structural Information

Molecular Formula
C49H68N6O12
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)OC(=O)CCCCO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C49H68N6O12/c1-49(2,3)54-47(64)37-24-31-16-7-8-17-32(31)26-55(37)27-38(66-41(58)19-11-12-22-65-48-44(61)43(60)42(59)39(28-56)67-48)35(23-29-13-5-4-6-14-29)52-46(63)36(25-40(50)57)53-45(62)34-21-20-30-15-9-10-18-33(30)51-34/h4-6,9-10,13-15,18,20-21,31-32,35-39,42-44,48,56,59-61H,7-8,11-12,16-17,19,22-28H2,1-3H3,(H2,50,57)(H,52,63)(H,53,62)(H,54,64)/t31-,32+,35-,36-,37-,38+,39+,42+,43-,44-,48-/m0/s1
InChIKey
GRFCBRANTOIKHA-NOSYOKKNSA-N
Compound name
[(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] 5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

932.4895 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.49678 292.5
[M+Na]+ 955.47872 292.6
[M-H]- 931.48222 290.7
[M+NH4]+ 950.52332 293.3
[M+K]+ 971.45266 285.8
[M+H-H2O]+ 915.48676 271.4
[M+HCOO]- 977.48770 293.7
[M+CH3COO]- 991.50335 296.2
[M+Na-2H]- 953.46417 320.0
[M]+ 932.48895 319.7
[M]- 932.49005 319.7
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.