CID 492887

Bdbm795

Structural Information

Molecular Formula
C32H49N5O6S
SMILES
CC(C)CCN(C[C@H]([C@@H]1CC2=CC=C(C=C2)OCCCC[C@@H](C(=O)N[C@H](C(=O)N1)C(C)C)N)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C32H49N5O6S/c1-21(2)16-17-37(44(41,42)26-14-10-24(33)11-15-26)20-29(38)28-19-23-8-12-25(13-9-23)43-18-6-5-7-27(34)31(39)36-30(22(3)4)32(40)35-28/h8-15,21-22,27-30,38H,5-7,16-20,33-34H2,1-4H3,(H,35,40)(H,36,39)/t27-,28-,29+,30-/m0/s1
InChIKey
ZYGJIVAYVQHQAD-ZXYZSCNASA-N
Compound name
4-amino-N-[(2R)-2-[(7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-2-hydroxyethyl]-N-(3-methylbutyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.34033 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.34761 252.1
[M+Na]+ 654.32955 257.0
[M-H]- 630.33305 245.7
[M+NH4]+ 649.37415 252.2
[M+K]+ 670.30349 241.6
[M+H-H2O]+ 614.33759 229.5
[M+HCOO]- 676.33853 253.7
[M+CH3COO]- 690.35418 256.9
[M+Na-2H]- 652.31500 260.9
[M]+ 631.33978 274.5
[M]- 631.34088 274.5
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.