CID 165413799

Schembl29725244

Structural Information

Molecular Formula
C27H29ClFN5O6S
SMILES
CC(C)(CN1C[C@H]2[C@@H](C1=O)N(CCO2)CC3=C([C@@H](N=C(N3)C4=NC=CS4)C5=C(C(=CC=C5)F)Cl)C(=O)OC)C(=O)O
InChI
InChI=1S/C27H29ClFN5O6S/c1-27(2,26(37)38)13-34-12-17-21(24(34)35)33(8-9-40-17)11-16-18(25(36)39-3)20(14-5-4-6-15(29)19(14)28)32-22(31-16)23-30-7-10-41-23/h4-7,10,17,20-21H,8-9,11-13H2,1-3H3,(H,31,32)(H,37,38)/t17-,20-,21-/m0/s1
InChIKey
RNRBDFFVUPSEGW-YYWHXJBOSA-N
Compound name
3-[(4aS,7aS)-4-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-oxo-3,4a,7,7a-tetrahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

605.1511 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.15838 237.9
[M+Na]+ 628.14032 243.1
[M-H]- 604.14382 242.8
[M+NH4]+ 623.18492 236.8
[M+K]+ 644.11426 238.4
[M+H-H2O]+ 588.14836 229.2
[M+HCOO]- 650.14930 232.5
[M+CH3COO]- 664.16495 252.5
[M+Na-2H]- 626.12577 228.5
[M]+ 605.15055 241.0
[M]- 605.15165 241.0
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

patents stripe