CID 492896

Bdbm804

Structural Information

Molecular Formula
C33H51N5O7S
SMILES
CCCOC[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/C33H51N5O7S/c1-4-18-44-22-30-33(41)36-29(20-24-8-12-26(13-9-24)45-19-6-5-7-28(35)32(40)37-30)31(39)21-38(17-16-23(2)3)46(42,43)27-14-10-25(34)11-15-27/h8-15,23,28-31,39H,4-7,16-22,34-35H2,1-3H3,(H,36,41)(H,37,40)/t28-,29-,30-,31+/m0/s1
InChIKey
ZOGAJEOVCPKBPD-XHPANXIASA-N
Compound name
4-amino-N-[(2R)-2-[(7S,10S,13S)-7-amino-8,11-dioxo-10-(propoxymethyl)-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

661.3509 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.35818 256.4
[M+Na]+ 684.34012 261.1
[M-H]- 660.34362 249.2
[M+NH4]+ 679.38472 256.2
[M+K]+ 700.31406 245.9
[M+H-H2O]+ 644.34816 233.9
[M+HCOO]- 706.34910 257.6
[M+CH3COO]- 720.36475 260.7
[M+Na-2H]- 682.32557 264.2
[M]+ 661.35035 276.1
[M]- 661.35145 276.1
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.