CID 12990536

Bortezomib d-mannitol

Structural Information

Molecular Formula
C25H35BN4O8
SMILES
B1(O[C@@H]([C@H](O1)[C@@H](CO)O)[C@@H](CO)O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C25H35BN4O8/c1-15(2)10-21(26-37-22(19(33)13-31)23(38-26)20(34)14-32)30-24(35)17(11-16-6-4-3-5-7-16)29-25(36)18-12-27-8-9-28-18/h3-9,12,15,17,19-23,31-34H,10-11,13-14H2,1-2H3,(H,29,36)(H,30,35)/t17-,19+,20+,21-,22+,23+/m0/s1
InChIKey
QDMRNLRJDHCHLB-DNNBANOASA-N
Compound name
N-[(2S)-1-[[(1R)-1-[(4R,5R)-4,5-bis[(1R)-1,2-dihydroxyethyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

530.2548 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.26208 223.9
[M+Na]+ 553.24402 219.6
[M-H]- 529.24752 225.8
[M+NH4]+ 548.28862 220.6
[M+K]+ 569.21796 221.2
[M+H-H2O]+ 513.25206 213.6
[M+HCOO]- 575.25300 230.1
[M+CH3COO]- 589.26865 245.3
[M+Na-2H]- 551.22947 217.1
[M]+ 530.25425 222.5
[M]- 530.25535 222.5
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