CID 16078263

Nelf(1)-c(o)c4tyr

Structural Information

Molecular Formula
C46H62N4O8S
SMILES
CC1=C(C=CC=C1OC(=O)CCCCOC2=CC=C(C=C2)C[C@@H](C(=O)O)N)C(=O)N[C@@H](CSC3=CC=CC=C3)[C@@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C46H62N4O8S/c1-30-36(17-12-18-41(30)58-42(52)19-10-11-24-57-34-22-20-31(21-23-34)25-37(47)45(55)56)43(53)48-38(29-59-35-15-6-5-7-16-35)40(51)28-50-27-33-14-9-8-13-32(33)26-39(50)44(54)49-46(2,3)4/h5-7,12,15-18,20-23,32-33,37-40,51H,8-11,13-14,19,24-29,47H2,1-4H3,(H,48,53)(H,49,54)(H,55,56)/t32-,33+,37-,38-,39-,40+/m0/s1
InChIKey
SDCWGICIMIKDFH-AAWNKRPZSA-N
Compound name
(2S)-3-[4-[5-[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenoxy]-5-oxopentoxy]phenyl]-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

830.42883 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.43611 279.7
[M+Na]+ 853.41805 285.7
[M-H]- 829.42155 280.4
[M+NH4]+ 848.46265 282.8
[M+K]+ 869.39199 267.6
[M+H-H2O]+ 813.42609 268.3
[M+HCOO]- 875.42703 283.5
[M+CH3COO]- 889.44268 306.5
[M+Na-2H]- 851.40350 306.2
[M]+ 830.42828 316.0
[M]- 830.42938 316.0
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.