CID 504117

Chembl168113

Structural Information

Molecular Formula
C38H45BF3N5O5
SMILES
B1(OC2C3CC(C3(C)C)C[C@@]2(O1)C)[C@H](CC)NC(=O)[C@@H]4C[C@@](C5=NC=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)(C)CC(=O)NC7=CC=CC=C7
InChI
InChI=1S/C38H45BF3N5O5/c1-6-29(39-51-31-26-16-24(35(26,2)3)17-37(31,5)52-39)46-32(49)28-18-36(4,19-30(48)45-25-13-8-7-9-14-25)34-44-21-27(33(50)47(28)34)43-20-22-11-10-12-23(15-22)38(40,41)42/h7-15,21,24,26,28-29,31,43H,6,16-20H2,1-5H3,(H,45,48)(H,46,49)/t24?,26?,28-,29-,31?,36-,37-/m0/s1
InChIKey
BQSASJRYHLWHJI-DWOBOKKRSA-N
Compound name
(6S,8S)-8-(2-anilino-2-oxoethyl)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-N-[(1R)-1-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

719.34656 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.35384 274.8
[M+Na]+ 742.33578 273.7
[M-H]- 718.33928 278.7
[M+NH4]+ 737.38038 273.6
[M+K]+ 758.30972 275.5
[M+H-H2O]+ 702.34382 257.3
[M+HCOO]- 764.34476 272.2
[M+CH3COO]- 778.36041 274.0
[M+Na-2H]- 740.32123 271.3
[M]+ 719.34601 284.7
[M]- 719.34711 284.7
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

patents stripe