CID 476396

[s-(r*r*)]-6-t-butoxycarbonylamino-2-{2-[2-(1-t-butoxycarbonyl-5-t-butoxycarbonylamino-pentylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-hexanoic acid t-butyl ester

Structural Information

Molecular Formula
C44H66N4O10S2
SMILES
CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C44H66N4O10S2/c1-41(2,3)55-37(51)31(23-17-19-27-45-39(53)57-43(7,8)9)47-35(49)29-21-13-15-25-33(29)59-60-34-26-16-14-22-30(34)36(50)48-32(38(52)56-42(4,5)6)24-18-20-28-46-40(54)58-44(10,11)12/h13-16,21-22,25-26,31-32H,17-20,23-24,27-28H2,1-12H3,(H,45,53)(H,46,54)(H,47,49)(H,48,50)/t31-,32-/m0/s1
InChIKey
NPFDKTAXQKUXME-ACHIHNKUSA-N
Compound name
tert-butyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.42206 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.42934 266.1
[M+Na]+ 897.41128 275.6
[M-H]- 873.41478 277.7
[M+NH4]+ 892.45588 283.2
[M+K]+ 913.38522 277.7
[M+H-H2O]+ 857.41932 262.4
[M+HCOO]- 919.42026 262.8
[M+CH3COO]- 933.43591 310.0
[M+Na-2H]- 895.39673 297.2
[M]+ 874.42151 270.1
[M]- 874.42261 270.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.