CID 3013616

Sqv-cys-peg3.4k

Structural Information

Molecular Formula
C46H64N8O8S
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)C(CS)NC(=O)CCCCON
InChI
InChI=1S/C46H64N8O8S/c1-46(2,3)53-44(59)38-24-31-16-7-8-17-32(31)26-54(38)27-39(62-45(60)37(28-63)50-41(56)19-11-12-22-61-48)35(23-29-13-5-4-6-14-29)51-43(58)36(25-40(47)55)52-42(57)34-21-20-30-15-9-10-18-33(30)49-34/h4-6,9-10,13-15,18,20-21,31-32,35-39,63H,7-8,11-12,16-17,19,22-28,48H2,1-3H3,(H2,47,55)(H,50,56)(H,51,58)(H,52,57)(H,53,59)/t31-,32+,35-,36-,37?,38-,39+/m0/s1
InChIKey
XBYYPATWOPNJDU-ZWHJQTMSSA-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] 2-(5-aminooxypentanoylamino)-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

888.4568 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.46408 285.9
[M+Na]+ 911.44602 288.6
[M-H]- 887.44952 286.3
[M+NH4]+ 906.49062 288.6
[M+K]+ 927.41996 280.2
[M+H-H2O]+ 871.45406 263.2
[M+HCOO]- 933.45500 288.9
[M+CH3COO]- 947.47065 291.4
[M+Na-2H]- 909.43147 316.2
[M]+ 888.45625 327.7
[M]- 888.45735 327.7
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.