CID 3010823

Wo-00164678

Structural Information

Molecular Formula
C30H37BClN3O5
SMILES
B1(OC2C[C@@H]3C[C@H]([C@]2(O1)C)C3(C)C)[C@@H](CC=C)C(=O)[C@@H]4CCC5=C(N=C(C(=O)N45)NCC6=CC=C(C=C6)OC)Cl
InChI
InChI=1S/C30H37BClN3O5/c1-6-7-20(31-39-24-15-18-14-23(29(18,2)3)30(24,4)40-31)25(36)21-12-13-22-26(32)34-27(28(37)35(21)22)33-16-17-8-10-19(38-5)11-9-17/h6,8-11,18,20-21,23-24H,1,7,12-16H2,2-5H3,(H,33,34)/t18-,20-,21-,23-,24?,30+/m0/s1
InChIKey
ZEXPDJIJRIDYJG-GTRYKACTSA-N
Compound name
(6S)-1-chloro-3-[(4-methoxyphenyl)methylamino]-6-[(2S)-2-[(1S,2R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pent-4-enoyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

565.25146 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.25874 234.3
[M+Na]+ 588.24068 237.2
[M-H]- 564.24418 239.9
[M+NH4]+ 583.28528 239.6
[M+K]+ 604.21462 237.0
[M+H-H2O]+ 548.24872 221.7
[M+HCOO]- 610.24966 233.1
[M+CH3COO]- 624.26531 238.5
[M+Na-2H]- 586.22613 230.5
[M]+ 565.25091 251.1
[M]- 565.25201 251.1
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.