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]+ 1007.5448 316.2
[M+Na]+ 1029.5268 316.8
[M-H]- 1005.5303 308.0
[M+NH4]+ 1024.5714 313.5
[M+K]+ 1045.5007 297.1
[M+H-H2O]+ 989.53480 287.8
[M+HCOO]- 1051.5357 313.4
[M+CH3COO]- 1065.5514 315.4
[M+Na-2H]- 1027.5122 330.9
[M]+ 1006.5370 329.7
[M]- 1006.5381 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.