CID 492890

Bdbm798

Structural Information

Molecular Formula
C33H51N5O6S
SMILES
CCCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCC[C@@H](C(=O)N1)N)[C@@H](CN(CCC(C)C)S(=O)(=O)C3=CC=C(C=C3)N)O
InChI
InChI=1S/C33H51N5O6S/c1-4-5-9-29-33(41)37-30(21-24-10-14-26(15-11-24)44-20-7-6-8-28(35)32(40)36-29)31(39)22-38(19-18-23(2)3)45(42,43)27-16-12-25(34)13-17-27/h10-17,23,28-31,39H,4-9,18-22,34-35H2,1-3H3,(H,36,40)(H,37,41)/t28-,29-,30-,31+/m0/s1
InChIKey
ICLGGNKOSYUHKP-XHPANXIASA-N
Compound name
4-amino-N-[(2R)-2-[(7S,10S,13S)-7-amino-10-butyl-8,11-dioxo-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

645.356 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.36328 255.5
[M+Na]+ 668.34522 260.5
[M-H]- 644.34872 248.4
[M+NH4]+ 663.38982 255.4
[M+K]+ 684.31916 245.2
[M+H-H2O]+ 628.35326 259.9
[M+HCOO]- 690.35420 256.8
[M+CH3COO]- 704.36985 260.0
[M+Na-2H]- 666.33067 263.5
[M]+ 645.35545 276.0
[M]- 645.35655 276.0
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

No patent data available for this compound.