CID 171990368

Cyanopeptolin cp1011

Structural Information

Molecular Formula
C53H69N7O13
SMILES
CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC3=CC=CC=C3)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)OC)C(C)C)C
InChI
InChI=1S/C53H69N7O13/c1-7-8-11-20-42(61)54-39(30-44(63)64)48(66)58-46-32(4)73-53(71)45(31(2)3)57-49(67)40(28-35-21-23-36(72-6)24-22-35)59(5)52(70)41(29-34-18-14-10-15-19-34)60-43(62)26-25-37(51(60)69)55-47(65)38(56-50(46)68)27-33-16-12-9-13-17-33/h9-10,12-19,21-24,31-32,37-41,43,45-46,62H,7-8,11,20,25-30H2,1-6H3,(H,54,61)(H,55,65)(H,56,68)(H,57,67)(H,58,66)(H,63,64)
InChIKey
NACHLNCHYUMLCC-UHFFFAOYSA-N
Compound name
4-[[2,15-dibenzyl-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-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]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1011.49536 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.5026 313.5
[M+Na]+ 1034.4846 316.3
[M-H]- 1010.4881 306.9
[M+NH4]+ 1029.5292 311.8
[M+K]+ 1050.4585 293.7
[M+H-H2O]+ 994.49262 284.5
[M+HCOO]- 1056.4936 311.9
[M+CH3COO]- 1070.5092 313.9
[M+Na-2H]- 1032.4700 326.5
[M]+ 1011.4948 331.6
[M]- 1011.4959 331.6
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.