CID 3013617

Sqv-cys-peg3400-biotin

Structural Information

Molecular Formula
C54H74N10O10S2
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)CCONC(=O)CCCCC6C7C(CS6)NC(=O)N7
InChI
InChI=1S/C54H74N10O10S2/c1-54(2,3)62-51(70)42-26-34-16-7-8-17-35(34)28-64(42)29-43(74-52(71)40(30-75)57-46(66)23-24-73-63-47(67)20-12-11-19-44-48-41(31-76-44)60-53(72)61-48)38(25-32-13-5-4-6-14-32)58-50(69)39(27-45(55)65)59-49(68)37-22-21-33-15-9-10-18-36(33)56-37/h4-6,9-10,13-15,18,21-22,34-35,38-44,48,75H,7-8,11-12,16-17,19-20,23-31H2,1-3H3,(H2,55,65)(H,57,66)(H,58,69)(H,59,68)(H,62,70)(H,63,67)(H2,60,61,72)/t34-,35+,38-,39-,40?,41?,42-,43+,44?,48?/m0/s1
InChIKey
IKXSVBJSLDOEKW-CTDCZJGQSA-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-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]oxypropanoylamino]-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1086.503 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.5103 306.7
[M+Na]+ 1109.4922 310.1
[M-H]- 1085.4957 307.2
[M+NH4]+ 1104.5368 309.6
[M+K]+ 1125.4662 306.7
[M+H-H2O]+ 1069.5003 283.9
[M+HCOO]- 1131.5012 309.1
[M+CH3COO]- 1145.5169 310.8
[M+Na-2H]- 1107.4777 327.8
[M]+ 1086.5025 348.2
[M]- 1086.5035 348.2
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.