CID 146683917

Cyanopeptolin 959

Structural Information

Molecular Formula
C43H61N9O14S
SMILES
CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)O)C
InChI
InChI=1S/C43H61N9O14S/c1-5-24(2)34-42(61)66-25(3)35(50-38(57)32(53)23-65-67(62,63)64)39(58)47-28(17-12-20-46-43(44)45)36(55)48-29-18-19-33(54)52(40(29)59)31(22-27-15-10-7-11-16-27)41(60)51(4)30(37(56)49-34)21-26-13-8-6-9-14-26/h6-11,13-16,24-25,28-35,53-54H,5,12,17-23H2,1-4H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,44,45,46)(H,62,63,64)
InChIKey
JAQFKPSIKFQVIW-UHFFFAOYSA-N
Compound name
[3-[[2,5-dibenzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

959.4059 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.41318 298.6
[M+Na]+ 982.39512 300.6
[M-H]- 958.39862 290.6
[M+NH4]+ 977.43972 296.6
[M+K]+ 998.36906 282.0
[M+H-H2O]+ 942.40316 271.5
[M+HCOO]- 1004.4041 296.8
[M+CH3COO]- 1018.4198 299.1
[M+Na-2H]- 980.38057 313.4
[M]+ 959.40535 314.5
[M]- 959.40645 314.5
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.