CID 171990253

Cyanopeptolin 930

Structural Information

Molecular Formula
C45H70N8O13
SMILES
CCCC(=O)NC(CCC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCN)O)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C
InChI
InChI=1S/C45H70N8O13/c1-8-11-34(55)47-30(18-20-36(57)58)40(60)51-38-26(6)66-45(65)37(25(4)5)50-41(61)32(23-27-13-15-28(54)16-14-27)52(7)44(64)33(22-24(2)3)53-35(56)19-17-31(43(53)63)49-39(59)29(48-42(38)62)12-9-10-21-46/h13-16,24-26,29-33,35,37-38,54,56H,8-12,17-23,46H2,1-7H3,(H,47,55)(H,48,62)(H,49,59)(H,50,61)(H,51,60)(H,57,58)
InChIKey
BUAQIMADBMHLCG-UHFFFAOYSA-N
Compound name
5-[[15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-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]-4-(butanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

930.5062 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.51348 306.5
[M+Na]+ 953.49542 305.3
[M-H]- 929.49892 297.8
[M+NH4]+ 948.54002 303.1
[M+K]+ 969.46936 286.5
[M+H-H2O]+ 913.50346 279.2
[M+HCOO]- 975.50440 303.2
[M+CH3COO]- 989.52005 305.5
[M+Na-2H]- 951.48087 321.2
[M]+ 930.50565 317.2
[M]- 930.50675 317.2
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.