CID 492888

Bdbm796

Structural Information

Molecular Formula
C39H59N5O9S
SMILES
CC(C)CCN(C[C@H]([C@@H]1CC2=CC=C(C=C2)OCCCC[C@@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC(=O)OC(C)(C)C)O)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C
InChI
InChI=1S/C39H59N5O9S/c1-25(2)20-21-44(54(50,51)31-18-14-29(15-19-31)40-27(5)45)24-34(46)33-23-28-12-16-30(17-13-28)52-22-10-9-11-32(42-38(49)53-39(6,7)8)36(47)43-35(26(3)4)37(48)41-33/h12-19,25-26,32-35,46H,9-11,20-24H2,1-8H3,(H,40,45)(H,41,48)(H,42,49)(H,43,47)/t32-,33-,34+,35-/m0/s1
InChIKey
QQMKKKSPIWRIDH-KMSCUOMXSA-N
Compound name
tert-butyl N-[(7S,10S,13S)-13-[(1R)-2-[(4-acetamidophenyl)sulfonyl-(3-methylbutyl)amino]-1-hydroxyethyl]-8,11-dioxo-10-propan-2-yl-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

773.4033 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.41058 268.3
[M+Na]+ 796.39252 272.6
[M-H]- 772.39602 263.8
[M+NH4]+ 791.43712 268.6
[M+K]+ 812.36646 254.4
[M+H-H2O]+ 756.40056 244.8
[M+HCOO]- 818.40150 269.7
[M+CH3COO]- 832.41715 272.5
[M+Na-2H]- 794.37797 278.4
[M]+ 773.40275 292.2
[M]- 773.40385 292.2
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.