CID 492895

Bdbm803

Structural Information

Molecular Formula
C40H61N5O8S
SMILES
CCCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCCC[C@@H](C(=O)N1)NC(=O)CCCC)[C@@H](CN(CCC(C)C)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C)O
InChI
InChI=1S/C40H61N5O8S/c1-6-8-12-35-40(50)44-36(37(47)27-45(24-23-28(3)4)54(51,52)33-21-17-31(18-22-33)41-29(5)46)26-30-15-19-32(20-16-30)53-25-11-10-13-34(39(49)43-35)42-38(48)14-9-7-2/h15-22,28,34-37,47H,6-14,23-27H2,1-5H3,(H,41,46)(H,42,48)(H,43,49)(H,44,50)/t34-,35-,36-,37+/m0/s1
InChIKey
NIGWUFYZXMGGES-MYOMABOUSA-N
Compound name
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]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

771.4241 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.43138 270.7
[M+Na]+ 794.41332 274.9
[M-H]- 770.41682 265.1
[M+NH4]+ 789.45792 270.7
[M+K]+ 810.38726 257.7
[M+H-H2O]+ 754.42136 247.4
[M+HCOO]- 816.42230 271.7
[M+CH3COO]- 830.43795 274.5
[M+Na-2H]- 792.39877 280.4
[M]+ 771.42355 293.4
[M]- 771.42465 293.4
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.