CID 476369

(3s)-7-(benzyloxycarbonylamino)-3-[[2-[[2-[[(1s)-5-(benzyloxycarbonylamino)-1-(carboxymethyl)pentyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]heptanoic acid

Structural Information

Molecular Formula
C44H50N4O10S2
SMILES
C1=CC=C(C=C1)COC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N[C@@H](CCCCNC(=O)OCC4=CC=CC=C4)CC(=O)O
InChI
InChI=1S/C44H50N4O10S2/c49-39(50)27-33(19-11-13-25-45-43(55)57-29-31-15-3-1-4-16-31)47-41(53)35-21-7-9-23-37(35)59-60-38-24-10-8-22-36(38)42(54)48-34(28-40(51)52)20-12-14-26-46-44(56)58-30-32-17-5-2-6-18-32/h1-10,15-18,21-24,33-34H,11-14,19-20,25-30H2,(H,45,55)(H,46,56)(H,47,53)(H,48,54)(H,49,50)(H,51,52)/t33-,34-/m0/s1
InChIKey
KMLOFVRVHMXKAC-HEVIKAOCSA-N
Compound name
(3S)-3-[[2-[[2-[[(2S)-1-carboxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-7-(phenylmethoxycarbonylamino)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

858.2968 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.30408 286.8
[M+Na]+ 881.28602 295.0
[M-H]- 857.28952 291.8
[M+NH4]+ 876.33062 292.3
[M+K]+ 897.25996 283.5
[M+H-H2O]+ 841.29406 270.6
[M+HCOO]- 903.29500 292.7
[M+CH3COO]- 917.31065 303.1
[M+Na-2H]- 879.27147 316.1
[M]+ 858.29625 332.7
[M]- 858.29735 332.7
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.