CID 146683916

Cyanopeptolin 920

Structural Information

Molecular Formula
C47H68N8O11
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CCCCN)NC(=O)C(CC(C)C)NC(=O)C
InChI
InChI=1S/C47H68N8O11/c1-26(2)23-35(49-29(6)56)42(60)53-40-28(5)66-47(65)39(27(3)4)52-43(61)36(24-31-16-18-32(57)19-17-31)54(7)46(64)37(25-30-13-9-8-10-14-30)55-38(58)21-20-34(45(55)63)51-41(59)33(50-44(40)62)15-11-12-22-48/h8-10,13-14,16-19,26-28,33-40,57-58H,11-12,15,20-25,48H2,1-7H3,(H,49,56)(H,50,62)(H,51,59)(H,52,61)(H,53,60)
InChIKey
STNXNBABUAJYEA-UHFFFAOYSA-N
Compound name
2-acetamido-N-[15-(4-aminobutyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.50073 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.50801 305.9
[M+Na]+ 943.48995 307.4
[M-H]- 919.49345 297.6
[M+NH4]+ 938.53455 303.6
[M+K]+ 959.46389 287.4
[M+H-H2O]+ 903.49799 277.7
[M+HCOO]- 965.49893 303.8
[M+CH3COO]- 979.51458 306.0
[M+Na-2H]- 941.47540 320.5
[M]+ 920.50018 322.1
[M]- 920.50128 322.1
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.