CID 11850075

(4s)-4-amino-5-[(2s)-2-[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]pyrrolidin-1-yl]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C37H64N6O12SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)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/C37H64N6O12SSi2/c1-23-20-43(34(49)42(31(23)47)19-13-17-40-30(46)25-14-12-18-41(25)32(48)24(38)15-16-28(44)45)33-29(54-58(10,11)36(5,6)7)37(26(39)22-56(50,51)55-37)27(53-33)21-52-57(8,9)35(2,3)4/h20,22,24-25,27,29,33H,12-19,21,38-39H2,1-11H3,(H,40,46)(H,44,45)/t24-,25-,27+,29-,33+,37+/m0/s1
InChIKey
ODVJSNPGHPQYQO-XHMLAWGSSA-N
Compound name
(4S)-4-amino-5-[(2S)-2-[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]propylcarbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

872.38416 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.39144 248.5
[M+Na]+ 895.37338 255.2
[M-H]- 871.37688 250.2
[M+NH4]+ 890.41798 251.9
[M+K]+ 911.34732 249.2
[M+H-H2O]+ 855.38142 234.3
[M+HCOO]- 917.38236 253.1
[M+CH3COO]- 931.39801 256.5
[M+Na-2H]- 893.35883 263.0
[M]+ 872.38361 267.6
[M]- 872.38471 267.6
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.