CID 146683913

Cyanopeptolin 1063

Structural Information

Molecular Formula
C53H77N9O14
SMILES
CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=C(C=C3)O)C)C(C)CC)O)CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C)C
InChI
InChI=1S/C53H77N9O14/c1-10-28(5)43-53(75)76-30(7)44(60-46(68)36(20-22-41(54)66)56-47(69)38(24-27(3)4)55-31(8)63)50(72)58-39(25-32-12-16-34(64)17-13-32)48(70)57-37-21-23-42(67)62(51(37)73)45(29(6)11-2)52(74)61(9)40(49(71)59-43)26-33-14-18-35(65)19-15-33/h12-19,27-30,36-40,42-45,64-65,67H,10-11,20-26H2,1-9H3,(H2,54,66)(H,55,63)(H,56,69)(H,57,70)(H,58,72)(H,59,71)(H,60,68)
InChIKey
BPRXDBUQWPHHSG-UHFFFAOYSA-N
Compound name
2-[(2-acetamido-4-methylpentanoyl)amino]-N-[2,8-di(butan-2-yl)-21-hydroxy-5,15-bis[(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]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1063.559 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1064.5663 329.0
[M+Na]+ 1086.5482 328.0
[M-H]- 1062.5517 324.4
[M+NH4]+ 1081.5928 326.8
[M+K]+ 1102.5222 308.7
[M+H-H2O]+ 1046.5563 299.6
[M+HCOO]- 1108.5572 326.3
[M+CH3COO]- 1122.5729 327.9
[M+Na-2H]- 1084.5337 348.9
[M]+ 1063.5585 348.2
[M]- 1063.5595 348.2
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.