CID 155802260

Cyanopeptolin 1007 mb2

Structural Information

Molecular Formula
C48H75ClN8O13
SMILES
CCCCCC(=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)Cl)C(C)CC)C
InChI
InChI=1S/C48H75ClN8O13/c1-8-10-11-15-37(59)51-32(18-21-39(61)62)43(64)55-41-28(6)70-48(69)40(27(5)9-2)54-44(65)34(25-29-16-19-36(58)30(49)24-29)56(7)47(68)35(23-26(3)4)57-38(60)20-17-33(46(57)67)53-42(63)31(52-45(41)66)14-12-13-22-50/h16,19,24,26-28,31-35,38,40-41,58,60H,8-15,17-18,20-23,25,50H2,1-7H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)
InChIKey
PBKYHIZGPQSYNM-UHFFFAOYSA-N
Compound name
5-[[15-(4-aminobutyl)-8-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-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-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.5142 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.5215 303.7
[M+Na]+ 1029.5034 303.3
[M-H]- 1005.5069 295.7
[M+NH4]+ 1024.5480 300.7
[M+K]+ 1045.4774 283.8
[M+H-H2O]+ 989.51146 277.3
[M+HCOO]- 1051.5124 301.0
[M+CH3COO]- 1065.5281 303.3
[M+Na-2H]- 1027.4889 320.8
[M]+ 1006.5137 314.8
[M]- 1006.5147 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.