CID 49768261

(6s)-1-chloro-3-[(4-methoxyphenyl)methylamino]-4-oxo-n-[(1r)-1-(trimethyl[?]yl)but-3-enyl]-7,8-dihydro-6h-pyrrolo[1,2-a]pyrazine-6-carboxamide

Structural Information

Molecular Formula
C30H38BClN4O5
SMILES
B1(OC2CC3CC(C3(C)C)C2(O1)C)[C@H](CC=C)NC(=O)[C@@H]4CCC5=C(N=C(C(=O)N45)NCC6=CC=C(C=C6)OC)Cl
InChI
InChI=1S/C30H38BClN4O5/c1-6-7-24(31-40-23-15-18-14-22(29(18,2)3)30(23,4)41-31)34-27(37)21-13-12-20-25(32)35-26(28(38)36(20)21)33-16-17-8-10-19(39-5)11-9-17/h6,8-11,18,21-24H,1,7,12-16H2,2-5H3,(H,33,35)(H,34,37)/t18?,21-,22?,23?,24-,30?/m0/s1
InChIKey
IBDHTANOMLVBKK-IARZHABZSA-N
Compound name
(6S)-1-chloro-3-[(4-methoxyphenyl)methylamino]-4-oxo-N-[(1R)-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)but-3-enyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.2624 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.26968 238.2
[M+Na]+ 603.25162 240.0
[M-H]- 579.25512 243.6
[M+NH4]+ 598.29622 242.6
[M+K]+ 619.22556 240.4
[M+H-H2O]+ 563.25966 225.2
[M+HCOO]- 625.26060 237.8
[M+CH3COO]- 639.27625 241.7
[M+Na-2H]- 601.23707 235.3
[M]+ 580.26185 254.5
[M]- 580.26295 254.5
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.