CID 471913

(2s)-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-n-[4-[[(2s)-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]butyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C50H70N4O8S2
SMILES
CC(C)[C@@H](C(=O)NCCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC2=CC=CC=C21)CS(=O)(=O)C(C)(C)C)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C50H70N4O8S2/c1-33(2)43(53-45(55)39(31-63(59,60)49(5,6)7)29-37-23-17-21-35-19-11-13-25-41(35)37)47(57)51-27-15-16-28-52-48(58)44(34(3)4)54-46(56)40(32-64(61,62)50(8,9)10)30-38-24-18-22-36-20-12-14-26-42(36)38/h11-14,17-26,33-34,39-40,43-44H,15-16,27-32H2,1-10H3,(H,51,57)(H,52,58)(H,53,55)(H,54,56)/t39-,40-,43+,44+/m1/s1
InChIKey
FCRJGSYOEXIHMT-RRHZFJGQSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[4-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]butyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

918.4635 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.47078 270.9
[M+Na]+ 941.45272 281.5
[M-H]- 917.45622 279.6
[M+NH4]+ 936.49732 278.3
[M+K]+ 957.42666 265.2
[M+H-H2O]+ 901.46076 251.8
[M+HCOO]- 963.46170 279.1
[M+CH3COO]- 977.47735 320.4
[M+Na-2H]- 939.43817 303.9
[M]+ 918.46295 323.6
[M]- 918.46405 323.6
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.