CID 11850078

(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-benzyl-2-oxo-ethyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C41H68N6O10SSi2
SMILES
CC1=CN(C(=O)N(C1=O)CCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=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/C41H68N6O10SSi2/c1-26(2)32(43)35(49)45-29(22-28-18-15-14-16-19-28)34(48)44-20-17-21-46-36(50)27(3)23-47(38(46)51)37-33(56-60(12,13)40(7,8)9)41(30(42)25-58(52,53)57-41)31(55-37)24-54-59(10,11)39(4,5)6/h14-16,18-19,23,25-26,29,31-33,37H,17,20-22,24,42-43H2,1-13H3,(H,44,48)(H,45,49)/t29-,31+,32-,33-,37+,41+/m0/s1
InChIKey
QSADWJWURFKDEV-VHAQHOKSSA-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-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

892.4256 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.43288 262.4
[M+Na]+ 915.41482 270.9
[M-H]- 891.41832 266.4
[M+NH4]+ 910.45942 267.3
[M+K]+ 931.38876 261.2
[M+H-H2O]+ 875.42286 247.2
[M+HCOO]- 937.42380 268.2
[M+CH3COO]- 951.43945 316.3
[M+Na-2H]- 913.40027 285.5
[M]+ 892.42505 292.9
[M]- 892.42615 292.9
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.