CID 11850076

(2s)-2-amino-n-[(1s)-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]propylamino]-1-methyl-2-oxo-ethyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C35H64N6O10SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N)[C@H]2[C@@H]([C@]3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=CS(=O)(=O)O3)N)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C35H64N6O10SSi2/c1-21(2)26(37)29(43)39-23(4)28(42)38-16-15-17-40-30(44)22(3)18-41(32(40)45)31-27(50-54(13,14)34(8,9)10)35(24(36)20-52(46,47)51-35)25(49-31)19-48-53(11,12)33(5,6)7/h18,20-21,23,25-27,31H,15-17,19,36-37H2,1-14H3,(H,38,42)(H,39,43)/t23-,25+,26-,27-,31+,35+/m0/s1
InChIKey
XTEABIITOMXVCU-JKWPNPEDSA-N
Compound name
(2S)-2-amino-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]-1-oxopropan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

816.3943 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.40158 245.3
[M+Na]+ 839.38352 252.4
[M-H]- 815.38702 248.2
[M+NH4]+ 834.42812 249.5
[M+K]+ 855.35746 244.0
[M+H-H2O]+ 799.39156 231.9
[M+HCOO]- 861.39250 250.9
[M+CH3COO]- 875.40815 304.1
[M+Na-2H]- 837.36897 268.3
[M]+ 816.39375 271.3
[M]- 816.39485 271.3
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.