CID 5482313

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[(3s,6s)-6-isopropyl-4,7-dioxo-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-3-oxo-propyl]-3-methyl-2-[[(2s)-2-(p-tolylsulfonylamino)propanoyl]amino]butanamide

Structural Information

Molecular Formula
C42H56N6O9S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C(=O)N[C@H]3CC4=CC=C(C=C4)OCCCNC(=O)[C@@H](NC3=O)C(C)C)O
InChI
InChI=1S/C42H56N6O9S/c1-25(2)35-40(52)43-21-10-22-57-31-17-15-30(16-18-31)24-34(39(51)47-35)45-42(54)37(49)33(23-29-11-8-7-9-12-29)44-41(53)36(26(3)4)46-38(50)28(6)48-58(55,56)32-19-13-27(5)14-20-32/h7-9,11-20,25-26,28,33-37,48-49H,10,21-24H2,1-6H3,(H,43,52)(H,44,53)(H,45,54)(H,46,50)(H,47,51)/t28-,33-,34-,35-,36-,37+/m0/s1
InChIKey
PTABRKZFUKXBRU-PKQOSAAKSA-N
Compound name
(2S)-N-[(2S,3R)-4-[[(8S,11S)-7,10-dioxo-8-propan-2-yl-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methyl-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

820.38293 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.39021 270.9
[M+Na]+ 843.37215 274.7
[M-H]- 819.37565 268.6
[M+NH4]+ 838.41675 272.1
[M+K]+ 859.34609 258.1
[M+H-H2O]+ 803.38019 245.6
[M+HCOO]- 865.38113 273.0
[M+CH3COO]- 879.39678 275.7
[M+Na-2H]- 841.35760 286.5
[M]+ 820.38238 304.8
[M]- 820.38348 304.8
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.