CID 146683914

Cyanopeptolin 1006d

Structural Information

Molecular Formula
C51H74N8O13
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)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)CC)C
InChI
InChI=1S/C51H74N8O13/c1-6-8-10-18-40(61)53-36(24-26-42(63)64)46(66)57-44-31(4)72-51(71)43(30(3)7-2)56-47(67)38(28-33-19-21-34(60)22-20-33)58(5)50(70)39(29-32-15-11-9-12-16-32)59-41(62)25-23-37(49(59)69)55-45(65)35(54-48(44)68)17-13-14-27-52/h9,11-12,15-16,19-22,30-31,35-39,41,43-44,60,62H,6-8,10,13-14,17-18,23-29,52H2,1-5H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)
InChIKey
SHWLRVKGNIYTJW-UHFFFAOYSA-N
Compound name
5-[[15-(4-aminobutyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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]-4-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.53754 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.544816 316.2
[M+Na]+ 1029.526758 316.8
[M-H]- 1005.530264 308.0
[M+NH4]+ 1024.571363 313.5
[M+K]+ 1045.500698 297.1
[M+H-H2O]+ 989.534800 287.8
[M+HCOO]- 1051.535741 313.4
[M+CH3COO]- 1065.551391 315.4
[M+Na-2H]- 1027.512206 330.9
[M]+ 1006.53699142 329.7
[M]- 1006.53808858 329.7
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.