CID 146684822

Cyanopeptolin 1032

Structural Information

Molecular Formula
C49H74ClN9O13
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)CC(C)C)CC3=CC(=C(C=C3)O)Cl)C)CC(C)C)O)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C
InChI
InChI=1S/C49H74ClN9O13/c1-24(2)19-33-43(65)53-32-14-17-40(63)59(47(32)69)37(21-26(5)6)48(70)57(9)36(23-29-12-15-38(61)30(50)22-29)45(67)55-34(20-25(3)4)49(71)72-27(7)41(46(68)54-33)56-42(64)31(13-16-39(51)62)52-44(66)35-11-10-18-58(35)28(8)60/h12,15,22,24-27,31-37,40-41,61,63H,10-11,13-14,16-21,23H2,1-9H3,(H2,51,62)(H,52,66)(H,53,65)(H,54,68)(H,55,67)(H,56,64)
InChIKey
KCIPOWIHXZMDTK-UHFFFAOYSA-N
Compound name
2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-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]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1031.5095 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.5168 305.4
[M+Na]+ 1054.4987 304.9
[M-H]- 1030.5022 299.0
[M+NH4]+ 1049.5433 302.9
[M+K]+ 1070.4727 287.6
[M+H-H2O]+ 1014.5068 277.8
[M+HCOO]- 1076.5077 302.9
[M+CH3COO]- 1090.5234 305.1
[M+Na-2H]- 1052.4842 318.9
[M]+ 1031.5090 319.6
[M]- 1031.5100 319.6
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.