CID 147112102

Davelizomib

Structural Information

Molecular Formula
C21H26BF2N3O7
SMILES
B1(O[C@H](C(=O)O1)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCN2C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C21H26BF2N3O7/c1-11(2)7-17(22-33-16(9-19(29)30)21(32)34-22)26-18(28)10-25-20(31)15-5-6-27(15)14-4-3-12(23)8-13(14)24/h3-4,8,11,15-17H,5-7,9-10H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)/t15-,16-,17-/m0/s1
InChIKey
BMSAGHWUHGTMIV-ULQDDVLXSA-N
Compound name
2-[(4S)-2-[(1R)-1-[[2-[[(2S)-1-(2,4-difluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

481.1832 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.19048 217.6
[M+Na]+ 504.17242 216.1
[M-H]- 480.17592 221.9
[M+NH4]+ 499.21702 214.0
[M+K]+ 520.14636 220.2
[M+H-H2O]+ 464.18046 200.7
[M+HCOO]- 526.18140 226.9
[M+CH3COO]- 540.19705 244.1
[M+Na-2H]- 502.15787 208.2
[M]+ 481.18265 224.5
[M]- 481.18375 224.5
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