CID 168010284

Cyanopeptolin 958

Structural Information

Molecular Formula
C45H70N10O13
SMILES
CCCC(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C
InChI
InChI=1S/C45H70N10O13/c1-8-10-33(57)49-29(17-19-35(59)60)39(62)53-37-25(6)68-44(67)36(24(4)5)52-40(63)31(22-26-12-14-27(56)15-13-26)54(7)43(66)32(21-23(2)3)55-34(58)18-16-30(42(55)65)51-38(61)28(50-41(37)64)11-9-20-48-45(46)47/h12-15,23-25,28-32,34,36-37,56,58H,8-11,16-22H2,1-7H3,(H,49,57)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,59,60)(H4,46,47,48)
InChIKey
GSURKUJCJKPVAC-UHFFFAOYSA-N
Compound name
4-(butanoylamino)-5-[[15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(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]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.5124 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.51968 312.6
[M+Na]+ 981.50162 309.9
[M-H]- 957.50512 304.5
[M+NH4]+ 976.54622 309.1
[M+K]+ 997.47556 293.8
[M+H-H2O]+ 941.50966 284.6
[M+HCOO]- 1003.5106 308.9
[M+CH3COO]- 1017.5263 310.9
[M+Na-2H]- 979.48707 331.4
[M]+ 958.51185 325.4
[M]- 958.51295 325.4
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.