CID 500853

Saq-c(o)c1glcp

Structural Information

Molecular Formula
C53H70N6O13
SMILES
CC1(OCC(O1)[C@@H]2[C@@H]([C@H]3C(O2)OC(O3)(C)C)OC(=O)CC(=O)O[C@H](CN4CC5CCCCC5C[C@H]4C(=O)NC(C)(C)C)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)N)NC(=O)C7=NC8=CC=CC=C8C=C7)C
InChI
InChI=1S/C53H70N6O13/c1-51(2,3)58-49(65)38-24-32-18-11-12-19-33(32)27-59(38)28-39(67-42(61)26-43(62)68-45-44(40-29-66-52(4,5)70-40)69-50-46(45)71-53(6,7)72-50)36(23-30-15-9-8-10-16-30)56-48(64)37(25-41(54)60)57-47(63)35-22-21-31-17-13-14-20-34(31)55-35/h8-10,13-17,20-22,32-33,36-40,44-46,50H,11-12,18-19,23-29H2,1-7H3,(H2,54,60)(H,56,64)(H,57,63)(H,58,65)/t32?,33?,36-,37-,38-,39+,40?,44+,45-,46-,50?/m0/s1
InChIKey
GDFRONZODXLUKS-CVVCGTSISA-N
Compound name
1-O-[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3-O-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

998.50006 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.50734 300.6
[M+Na]+ 1021.4893 299.7
[M-H]- 997.49278 304.4
[M+NH4]+ 1016.5339 303.5
[M+K]+ 1037.4632 305.2
[M+H-H2O]+ 981.49732 288.0
[M+HCOO]- 1043.4983 303.4
[M+CH3COO]- 1057.5139 305.4
[M+Na-2H]- 1019.4747 323.0
[M]+ 998.49951 330.8
[M]- 998.50061 330.8
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.