CID 85246461

Aghardipeptin a

Structural Information

Molecular Formula
C43H51N11O7
SMILES
CC(C)CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NCC(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CNC6=CC=CC=C65)CC7=CN=CN7
InChI
InChI=1S/C43H51N11O7/c1-24(2)14-32-41(59)52-34(17-27-20-44-23-49-27)40(58)48-22-38(56)51-35(16-26-19-46-31-11-6-4-9-29(26)31)43(61)54-13-7-12-36(54)42(60)53-33(39(57)47-21-37(55)50-32)15-25-18-45-30-10-5-3-8-28(25)30/h3-6,8-11,18-20,23-24,32-36,45-46H,7,12-17,21-22H2,1-2H3,(H,44,49)(H,47,57)(H,48,58)(H,50,55)(H,51,56)(H,52,59)(H,53,60)
InChIKey
RGZSNQSMWRPTNL-UHFFFAOYSA-N
Compound name
9-(1H-imidazol-5-ylmethyl)-3,18-bis(1H-indol-3-ylmethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.3973 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.40458 245.1
[M+Na]+ 856.38652 252.3
[M-H]- 832.39002 231.4
[M+NH4]+ 851.43112 242.8
[M+K]+ 872.36046 240.3
[M+H-H2O]+ 816.39456 215.6
[M+HCOO]- 878.39550 244.0
[M+CH3COO]- 892.41115 247.2
[M+Na-2H]- 854.37197 224.6
[M]+ 833.39675 254.2
[M]- 833.39785 254.2
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.