CID 171990304

Cyanopeptolin cp925

Structural Information

Molecular Formula
C48H59N7O12
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=CC=C3)C)CC4=CC=CC=C4)O)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C48H59N7O12/c1-27(2)40-48(66)67-28(3)41(53-43(61)35(26-39(58)59)49-29(4)56)45(63)51-34(23-30-15-9-6-10-16-30)42(60)50-33-21-22-38(57)55(46(33)64)37(25-32-19-13-8-14-20-32)47(65)54(5)36(44(62)52-40)24-31-17-11-7-12-18-31/h6-20,27-28,33-38,40-41,57H,21-26H2,1-5H3,(H,49,56)(H,50,60)(H,51,63)(H,52,62)(H,53,61)(H,58,59)
InChIKey
HOCOVCYDNJSFCL-UHFFFAOYSA-N
Compound name
3-acetamido-4-oxo-4-[(2,5,15-tribenzyl-21-hydroxy-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)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

925.4222 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.42948 298.4
[M+Na]+ 948.41142 301.1
[M-H]- 924.41492 291.4
[M+NH4]+ 943.45602 296.7
[M+K]+ 964.38536 279.5
[M+H-H2O]+ 908.41946 269.2
[M+HCOO]- 970.42040 297.1
[M+CH3COO]- 984.43605 299.5
[M+Na-2H]- 946.39687 310.5
[M]+ 925.42165 317.1
[M]- 925.42275 317.1
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.