CID 3011708

[6-[[[(2s,8s)-8-[[[(1,1-dimethylethyl)diphenylsilyl]oxy]methyl]-1,3,4,6,7,8-hexahydro-2h-pyrimido[1,2-a]pyrimidin-2-yl]methyl]amino]-1,6-dioxohexyl]-ala-thr-leu-asn-phe-ome

Structural Information

Molecular Formula
C58H85N10O11Si
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](C)NC(=O)CCCCC(=O)NC[C@@H]2CC[N+]3=C(N2)N[C@@H](CC3)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O
InChI
InChI=1S/C58H84N10O11Si/c1-37(2)32-45(53(74)64-46(34-48(59)70)54(75)66-47(56(77)78-8)33-40-20-12-9-13-21-40)65-55(76)51(39(4)69)67-52(73)38(3)61-50(72)27-19-18-26-49(71)60-35-41-28-30-68-31-29-42(63-57(68)62-41)36-79-80(58(5,6)7,43-22-14-10-15-23-43)44-24-16-11-17-25-44/h9-17,20-25,37-39,41-42,45-47,51,69H,18-19,26-36H2,1-8H3,(H9,59,60,61,62,63,64,65,66,67,70,71,72,73,74,75,76)/p+1/t38-,39+,41-,42-,45-,46-,47-,51-/m0/s1
InChIKey
KIYHFAVMDQUCBK-URIKAWDGSA-O
Compound name
methyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[6-[[(2S,8S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylamino]-6-oxohexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1125.6168 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1126.6241 301.4
[M+Na]+ 1148.6060 301.9
[M-H]- 1124.6095 304.0
[M+NH4]+ 1143.6506 304.1
[M+K]+ 1164.5800 291.8
[M+H-H2O]+ 1108.6141 274.9
[M+HCOO]- 1170.6150 303.8
[M+CH3COO]- 1184.6307 305.6
[M+Na-2H]- 1146.5915 338.4
[M]+ 1125.6163 351.0
[M]- 1125.6173 351.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.