CID 492891

Bdbm799

Structural Information

Molecular Formula
C40H61N5O9S
SMILES
CCCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCC[C@@H](C(=O)N1)NC(=O)OC(C)(C)C)[C@@H](CN(CCC(C)C)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C)O
InChI
InChI=1S/C40H61N5O9S/c1-8-9-12-33-37(48)43-35(36(47)26-45(23-22-27(2)3)55(51,52)32-20-16-30(17-21-32)41-28(4)46)25-29-14-18-31(19-15-29)53-24-11-10-13-34(38(49)42-33)44-39(50)54-40(5,6)7/h14-21,27,33-36,47H,8-13,22-26H2,1-7H3,(H,41,46)(H,42,49)(H,43,48)(H,44,50)/t33-,34-,35-,36+/m0/s1
InChIKey
MVEFGMVKYUWSQO-SKXFTCKDSA-N
Compound name
tert-butyl N-[(7S,10S,13S)-13-[(1R)-2-[(4-acetamidophenyl)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]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

787.419 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.42628 272.1
[M+Na]+ 810.40822 276.5
[M-H]- 786.41172 266.9
[M+NH4]+ 805.45282 272.1
[M+K]+ 826.38216 258.4
[M+H-H2O]+ 770.41626 248.6
[M+HCOO]- 832.41720 273.1
[M+CH3COO]- 846.43285 275.9
[M+Na-2H]- 808.39367 281.3
[M]+ 787.41845 294.1
[M]- 787.41955 294.1
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.