CID 3010816

Wo-00102424

Structural Information

Molecular Formula
C34H48BF2N3O6
SMILES
B1(OC2C[C@@H]3C[C@H]([C@]2(O1)C)C3(C)C)C(CC(F)F)NC(=O)[C@@H]4C[C@@H](CN4C(=O)[C@H](C(C)C)NC(=O)C5CC5)OCC6=CC=CC=C6
InChI
InChI=1S/C34H48BF2N3O6/c1-19(2)29(39-30(41)21-11-12-21)32(43)40-17-23(44-18-20-9-7-6-8-10-20)15-24(40)31(42)38-27(16-28(36)37)35-45-26-14-22-13-25(33(22,3)4)34(26,5)46-35/h6-10,19,21-29H,11-18H2,1-5H3,(H,38,42)(H,39,41)/t22-,23-,24-,25-,26?,27?,29-,34+/m0/s1
InChIKey
DVWRFLVPAHPMSE-XGVRLIBYSA-N
Compound name
(2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]-N-[3,3-difluoro-1-[(1S,2R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.3604 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.36768 245.8
[M+Na]+ 666.34962 240.6
[M-H]- 642.35312 249.6
[M+NH4]+ 661.39422 241.7
[M+K]+ 682.32356 244.1
[M+H-H2O]+ 626.35766 235.3
[M+HCOO]- 688.35860 241.0
[M+CH3COO]- 702.37425 276.7
[M+Na-2H]- 664.33507 236.5
[M]+ 643.35985 257.2
[M]- 643.36095 257.2
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.