CID 146684813

Cyanopeptolin 1025

Structural Information

Molecular Formula
C51H79N9O13
SMILES
CCC(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC2C(OC(=O)C(NC(=O)C(N(C(=O)C(N3C(CCC(C3=O)NC(=O)C(NC2=O)CC(C)C)O)CC(C)C)C)CC4=CC=C(C=C4)OC)CC(C)C)C
InChI
InChI=1S/C51H79N9O13/c1-11-41(62)59-22-12-13-37(59)46(66)53-33(18-20-40(52)61)44(64)57-43-30(8)73-51(71)36(24-28(4)5)56-47(67)38(26-31-14-16-32(72-10)17-15-31)58(9)50(70)39(25-29(6)7)60-42(63)21-19-34(49(60)69)54-45(65)35(23-27(2)3)55-48(43)68/h14-17,27-30,33-39,42-43,63H,11-13,18-26H2,1-10H3,(H2,52,61)(H,53,66)(H,54,65)(H,55,68)(H,56,67)(H,57,64)
InChIKey
VCGBQJUGWVTYEK-UHFFFAOYSA-N
Compound name
N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-2,8,15-tris(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[(1-propanoylpyrrolidine-2-carbonyl)amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1025.5797 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.5870 322.0
[M+Na]+ 1048.5689 321.1
[M-H]- 1024.5724 315.3
[M+NH4]+ 1043.6135 319.1
[M+K]+ 1064.5429 303.1
[M+H-H2O]+ 1008.5770 293.4
[M+HCOO]- 1070.5779 318.8
[M+CH3COO]- 1084.5936 320.6
[M+Na-2H]- 1046.5544 333.6
[M]+ 1025.5792 336.2
[M]- 1025.5802 336.2
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.