CID 11850434

(2s)-n-[(1s)-1-[3-[3-[(1r,3r,4r,5r)-6-amino-4-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8,8-dioxo-2,9-dioxa-8$l^{6}-thiaspiro[4.4]non-6-en-3-yl]-5-methyl-2,6-dioxo-pyrimidin-1-yl]propylcarbamoyl]-2-methyl-propyl]-1-[(2s)-2-amino-3-methyl-butanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C42H75N7O11SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCNC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N)[C@H]3[C@@H]([C@]4([C@H](O3)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O4)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C42H75N7O11SSi2/c1-25(2)31(44)37(53)47-20-16-18-28(47)34(50)46-32(26(3)4)35(51)45-19-17-21-48-36(52)27(5)22-49(39(48)54)38-33(59-63(14,15)41(9,10)11)42(29(43)24-61(55,56)60-42)30(58-38)23-57-62(12,13)40(6,7)8/h22,24-26,28,30-33,38H,16-21,23,43-44H2,1-15H3,(H,45,51)(H,46,50)/t28-,30+,31-,32-,33-,38+,42+/m0/s1
InChIKey
FBJCXKMCCGLPAC-TYAIFODESA-N
Compound name
(2S)-N-[(2S)-1-[3-[3-[(5R,6R,8R,9R)-4-amino-9-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

941.4784 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.48568 261.9
[M+Na]+ 964.46762 268.4
[M-H]- 940.47112 266.1
[M+NH4]+ 959.51222 266.2
[M+K]+ 980.44156 261.7
[M+H-H2O]+ 924.47566 246.8
[M+HCOO]- 986.47660 267.0
[M+CH3COO]- 1000.4923 270.0
[M+Na-2H]- 962.45307 282.1
[M]+ 941.47785 289.7
[M]- 941.47895 289.7
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.