CID 171990372

Cyanopeptolin cp892

Structural Information

Molecular Formula
C43H60N10O11
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)CCCN=C(N)N)NC(=O)C(CC(=O)O)N
InChI
InChI=1S/C43H60N10O11/c1-23(2)34-42(63)64-24(3)35(51-36(57)27(44)22-33(55)56)39(60)48-28(16-11-19-47-43(45)46)37(58)49-29-17-18-32(54)53(40(29)61)31(21-26-14-9-6-10-15-26)41(62)52(4)30(38(59)50-34)20-25-12-7-5-8-13-25/h5-10,12-15,23-24,27-32,34-35,54H,11,16-22,44H2,1-4H3,(H,48,60)(H,49,58)(H,50,59)(H,51,57)(H,55,56)(H4,45,46,47)
InChIKey
NQIUFEVAYZVVMA-UHFFFAOYSA-N
Compound name
3-amino-4-[[2,5-dibenzyl-15-[3-(diaminomethylideneamino)propyl]-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.4443 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.45158 298.1
[M+Na]+ 915.43352 298.0
[M-H]- 891.43702 289.2
[M+NH4]+ 910.47812 295.5
[M+K]+ 931.40746 282.3
[M+H-H2O]+ 875.44156 269.4
[M+HCOO]- 937.44250 295.6
[M+CH3COO]- 951.45815 298.0
[M+Na-2H]- 913.41897 315.4
[M]+ 892.44375 314.8
[M]- 892.44485 314.8
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.