CID 148636827

Zosurabalpin

Structural Information

Molecular Formula
C43H50N8O5S
SMILES
CN1[C@H](C(=O)NCC2=C(C=CC=C2SC3=C(CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)C=CC=N3)C4=CC=C(C=C4)C(=O)O)CC5=CNC6=CC=CC=C65
InChI
InChI=1S/C43H50N8O5S/c1-51-37(23-30-25-47-34-12-3-2-10-32(30)34)40(53)49-26-33-31(27-16-18-28(19-17-27)43(55)56)11-6-15-38(33)57-41-29(9-8-22-46-41)24-48-35(14-7-21-45)39(52)50-36(42(51)54)13-4-5-20-44/h2-3,6,8-12,15-19,22,25,35-37,47-48H,4-5,7,13-14,20-21,23-24,26,44-45H2,1H3,(H,49,53)(H,50,52)(H,55,56)/t35-,36-,37-/m0/s1
InChIKey
NJFUXFYUHIHHOJ-FSEITFBQSA-N
Compound name
4-[(11S,14S,17S)-14-(4-aminobutyl)-11-(3-aminopropyl)-17-(1H-indol-3-ylmethyl)-16-methyl-12,15,18-trioxo-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.03,8]pentacosa-1(25),3(8),4,6,21,23-hexaen-22-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

10
Patents

790.3625 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.36978 272.7
[M+Na]+ 813.35172 283.1
[M-H]- 789.35522 263.9
[M+NH4]+ 808.39632 273.5
[M+K]+ 829.32566 264.6
[M+H-H2O]+ 773.35976 244.7
[M+HCOO]- 835.36070 274.3
[M+CH3COO]- 849.37635 277.1
[M+Na-2H]- 811.33717 274.7
[M]+ 790.36195 298.6
[M]- 790.36305 298.6
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.