CID 146683915

Cyanopeptolin 1000a

Structural Information

Molecular Formula
C50H80N8O13
SMILES
CCCCCCCC(=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)CCCCN)O)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)CC)C
InChI
InChI=1S/C50H80N8O13/c1-8-10-11-12-13-17-39(60)52-35(23-25-41(62)63)45(65)56-43-31(6)71-50(70)42(30(5)9-2)55-46(66)37(28-32-18-20-33(59)21-19-32)57(7)49(69)38(27-29(3)4)58-40(61)24-22-36(48(58)68)54-44(64)34(53-47(43)67)16-14-15-26-51/h18-21,29-31,34-38,40,42-43,59,61H,8-17,22-28,51H2,1-7H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)
InChIKey
DNLVCEDLSFGAHN-UHFFFAOYSA-N
Compound name
5-[[15-(4-aminobutyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1000.5845 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.5918 319.8
[M+Na]+ 1023.5737 318.7
[M-H]- 999.57722 311.2
[M+NH4]+ 1018.6183 316.3
[M+K]+ 1039.5477 299.2
[M+H-H2O]+ 983.58176 292.2
[M+HCOO]- 1045.5827 316.2
[M+CH3COO]- 1059.5984 318.1
[M+Na-2H]- 1021.5592 335.0
[M]+ 1000.5840 330.4
[M]- 1000.5850 330.4
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.