CID 155164342

Confidential

Structural Information

Molecular Formula
C32H49N5O13
SMILES
CC(C)(C)OC(=O)/N=C(/C1=CN(C(=O)N=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)O)\N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C32H49N5O13/c1-28(2,3)46-23(41)34-21(37(26(44)49-31(10,11)12)27(45)50-32(13,14)15)18-16-35(17-19(38)39)22(40)33-20(18)36(24(42)47-29(4,5)6)25(43)48-30(7,8)9/h16H,17H2,1-15H3,(H,38,39)/b34-21-
InChIKey
HJQHDGKKRVXYMH-ZXSNDDASSA-N
Compound name
2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxo-5-[(Z)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrimidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

711.3327 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.33998 263.9
[M+Na]+ 734.32192 270.8
[M+NH4]+ 729.36652 253.0
[M+K]+ 750.29586 277.6
[M-H]- 710.32542 264.9
[M+Na-2H]- 732.30737 258.9
[M]+ 711.33215 268.5
[M]- 711.33325 268.5
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

patents stripe