CID 492892

Bdbm800

Structural Information

Molecular Formula
C35H53N5O7S
SMILES
CCCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCC[C@@H](C(=O)N1)NC(=O)C)[C@@H](CN(CCC(C)C)S(=O)(=O)C3=CC=C(C=C3)N)O
InChI
InChI=1S/C35H53N5O7S/c1-5-6-9-31-35(44)39-32(33(42)23-40(20-19-24(2)3)48(45,46)29-17-13-27(36)14-18-29)22-26-11-15-28(16-12-26)47-21-8-7-10-30(34(43)38-31)37-25(4)41/h11-18,24,30-33,42H,5-10,19-23,36H2,1-4H3,(H,37,41)(H,38,43)(H,39,44)/t30-,31-,32-,33+/m0/s1
InChIKey
GMZJLQXXVYHTRJ-ZWDYZTTJSA-N
Compound name
N-[(7S,10S,13S)-13-[(1R)-2-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-1-hydroxyethyl]-10-butyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.3666 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.37388 259.5
[M+Na]+ 710.35582 264.1
[M-H]- 686.35932 253.2
[M+NH4]+ 705.40042 259.5
[M+K]+ 726.32976 248.0
[M+H-H2O]+ 670.36386 236.7
[M+HCOO]- 732.36480 260.8
[M+CH3COO]- 746.38045 263.8
[M+Na-2H]- 708.34127 268.2
[M]+ 687.36605 281.1
[M]- 687.36715 281.1
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.