CID 168010408

Cyanopeptolin 1081

Structural Information

Molecular Formula
C52H75N9O16
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=CC=C3)C)C(C)O)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)O)C
InChI
InChI=1S/C52H75N9O16/c1-8-27(4)41-52(76)77-29(6)42(59-44(68)33(18-20-39(53)66)54-46(70)36(56-48(72)38(65)25-62)23-31-14-16-32(64)17-15-31)49(73)57-35(22-26(2)3)45(69)55-34-19-21-40(67)61(50(34)74)43(28(5)63)51(75)60(7)37(47(71)58-41)24-30-12-10-9-11-13-30/h9-17,26-29,33-38,40-43,62-65,67H,8,18-25H2,1-7H3,(H2,53,66)(H,54,70)(H,55,69)(H,56,72)(H,57,73)(H,58,71)(H,59,68)
InChIKey
YWHUZBDIJWEVIK-UHFFFAOYSA-N
Compound name
N-[5-benzyl-8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1081.5332 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.5405 325.0
[M+Na]+ 1104.5224 322.4
[M-H]- 1080.5259 320.8
[M+NH4]+ 1099.5670 322.3
[M+K]+ 1120.4964 305.1
[M+H-H2O]+ 1064.5305 295.1
[M+HCOO]- 1126.5314 321.8
[M+CH3COO]- 1140.5471 323.5
[M+Na-2H]- 1102.5079 345.1
[M]+ 1081.5327 341.5
[M]- 1081.5337 341.5
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.