CID 171990454

Cyanopeptolin cp891

Structural Information

Molecular Formula
C45H61N7O12
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)CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C45H61N7O12/c1-24(2)20-31-39(57)47-30-18-19-35(54)52(43(30)61)34(22-29-16-12-9-13-17-29)44(62)51(7)33(21-28-14-10-8-11-15-28)41(59)49-37(25(3)4)45(63)64-26(5)38(42(60)48-31)50-40(58)32(23-36(55)56)46-27(6)53/h8-17,24-26,30-35,37-38,54H,18-23H2,1-7H3,(H,46,53)(H,47,57)(H,48,60)(H,49,59)(H,50,58)(H,55,56)
InChIKey
VXZIYHPVOWARGR-UHFFFAOYSA-N
Compound name
3-acetamido-4-[[2,5-dibenzyl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.4378 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.44508 297.7
[M+Na]+ 914.42702 298.9
[M-H]- 890.43052 290.4
[M+NH4]+ 909.47162 295.4
[M+K]+ 930.40096 277.5
[M+H-H2O]+ 874.43506 269.3
[M+HCOO]- 936.43600 295.8
[M+CH3COO]- 950.45165 298.3
[M+Na-2H]- 912.41247 310.2
[M]+ 891.43725 313.8
[M]- 891.43835 313.8
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.