CID 171990308

Cyanopeptolin cp1011c

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(N(C1=O)C)CC3=CC=CC=C3)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C53H69N7O13/c1-7-8-11-20-42(62)54-38(30-44(64)65)47(66)57-46-32(4)73-53(72)45(31(2)3)56-49(68)40(28-35-21-23-36(61)24-22-35)58(5)51(70)41(29-34-18-14-10-15-19-34)60-43(63)26-25-37(50(60)69)55-48(67)39(59(6)52(46)71)27-33-16-12-9-13-17-33/h9-10,12-19,21-24,31-32,37-41,43,45-46,61,63H,7-8,11,20,25-30H2,1-6H3,(H,54,62)(H,55,67)(H,56,68)(H,57,66)(H,64,65)
InChIKey
HWPBFOBJMRVRSO-UHFFFAOYSA-N
Compound name
4-[[2,15-dibenzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11,14-trimethyl-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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.5026 314.3
[M+Na]+ 1034.4846 317.5
[M-H]- 1010.4881 308.1
[M+NH4]+ 1029.5292 312.8
[M+K]+ 1050.4585 294.4
[M+H-H2O]+ 994.49262 285.8
[M+HCOO]- 1056.4936 312.9
[M+CH3COO]- 1070.5092 314.9
[M+Na-2H]- 1032.4700 327.8
[M]+ 1011.4948 332.9
[M]- 1011.4959 332.9
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.