CID 492897

Bdbm805

Structural Information

Molecular Formula
C40H61N5O10S
SMILES
CCCOC[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/C40H61N5O10S/c1-8-22-53-26-35-38(49)42-34(36(47)25-45(21-20-27(2)3)56(51,52)32-18-14-30(15-19-32)41-28(4)46)24-29-12-16-31(17-13-29)54-23-10-9-11-33(37(48)43-35)44-39(50)55-40(5,6)7/h12-19,27,33-36,47H,8-11,20-26H2,1-7H3,(H,41,46)(H,42,49)(H,43,48)(H,44,50)/t33-,34-,35-,36+/m0/s1
InChIKey
ZMHLFTWXZHATIC-SKXFTCKDSA-N
Compound name
tert-butyl N-[(7S,10S,13S)-13-[(1R)-2-[(4-acetamidophenyl)sulfonyl-(3-methylbutyl)amino]-1-hydroxyethyl]-8,11-dioxo-10-(propoxymethyl)-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

803.41394 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.42122 273.0
[M+Na]+ 826.40316 277.1
[M-H]- 802.40666 267.6
[M+NH4]+ 821.44776 272.8
[M+K]+ 842.37710 259.0
[M+H-H2O]+ 786.41120 249.5
[M+HCOO]- 848.41214 273.8
[M+CH3COO]- 862.42779 276.6
[M+Na-2H]- 824.38861 282.0
[M]+ 803.41339 294.1
[M]- 803.41449 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.