CID 492889

Bdbm797

Structural Information

Molecular Formula
C37H56N6O9S
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)[C@H](CO)NC(=O)C)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C37H56N6O9S/c1-23(2)17-18-43(53(50,51)29-15-11-27(38)12-16-29)21-33(46)31-20-26-9-13-28(14-10-26)52-19-7-6-8-30(40-36(48)32(22-44)39-25(5)45)35(47)42-34(24(3)4)37(49)41-31/h9-16,23-24,30-34,44,46H,6-8,17-22,38H2,1-5H3,(H,39,45)(H,40,48)(H,41,49)(H,42,47)/t30-,31-,32-,33+,34-/m0/s1
InChIKey
YAUPSJXHXSEEKT-ALJNDBQTSA-N
Compound name
(2S)-2-acetamido-N-[(7S,10S,13S)-13-[(1R)-2-[(4-aminophenyl)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]-3-hydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.38293 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.39021 260.5
[M+Na]+ 783.37215 263.5
[M-H]- 759.37565 255.6
[M+NH4]+ 778.41675 260.6
[M+K]+ 799.34609 248.6
[M+H-H2O]+ 743.38019 236.9
[M+HCOO]- 805.38113 261.8
[M+CH3COO]- 819.39678 264.8
[M+Na-2H]- 781.35760 273.6
[M]+ 760.38238 286.8
[M]- 760.38348 286.8
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.