CID 476395

[s-(r*r*)]-7-benzyloxycarbonylamino-3-{2-[2-(5-benzyloxycarbonylamino-1-methoxycarbonylmethyl-pentylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-heptanoic acid methyl ester

Structural Information

Molecular Formula
C46H54N4O10S2
SMILES
COC(=O)C[C@H](CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N[C@@H](CCCCNC(=O)OCC4=CC=CC=C4)CC(=O)OC
InChI
InChI=1S/C46H54N4O10S2/c1-57-41(51)29-35(21-13-15-27-47-45(55)59-31-33-17-5-3-6-18-33)49-43(53)37-23-9-11-25-39(37)61-62-40-26-12-10-24-38(40)44(54)50-36(30-42(52)58-2)22-14-16-28-48-46(56)60-32-34-19-7-4-8-20-34/h3-12,17-20,23-26,35-36H,13-16,21-22,27-32H2,1-2H3,(H,47,55)(H,48,56)(H,49,53)(H,50,54)/t35-,36-/m0/s1
InChIKey
SDKFEVHHCQMBNO-ZPGRZCPFSA-N
Compound name
methyl (3S)-3-[[2-[[2-[[(3S)-1-methoxy-1-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-7-(phenylmethoxycarbonylamino)heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

886.3281 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.33538 296.3
[M+Na]+ 909.31732 283.9
[M-H]- 885.32082 301.2
[M+NH4]+ 904.36192 283.1
[M+K]+ 925.29126 283.1
[M+H-H2O]+ 869.32536 282.1
[M+HCOO]- 931.32630 300.4
[M+CH3COO]- 945.34195 309.7
[M+Na-2H]- 907.30277 321.7
[M]+ 886.32755 304.2
[M]- 886.32865 304.2
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.