CID 155802445

Cyanopeptolin 1054 mb2

Structural Information

Molecular Formula
C52H75ClN8O13
SMILES
CCCCCC(=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)CCCCNC)O)CC3=CC=CC=C3)C)CC4=CC(=C(C=C4)O)Cl)C(C)CC)C
InChI
InChI=1S/C52H75ClN8O13/c1-7-9-11-19-41(63)55-36(22-25-43(65)66)47(68)59-45-31(4)74-52(73)44(30(3)8-2)58-48(69)38(29-33-20-23-40(62)34(53)27-33)60(6)51(72)39(28-32-16-12-10-13-17-32)61-42(64)24-21-37(50(61)71)57-46(67)35(56-49(45)70)18-14-15-26-54-5/h10,12-13,16-17,20,23,27,30-31,35-39,42,44-45,54,62,64H,7-9,11,14-15,18-19,21-22,24-26,28-29H2,1-6H3,(H,55,63)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,65,66)
InChIKey
JFINGSIZSSFSIN-UHFFFAOYSA-N
Compound name
5-[[2-benzyl-8-butan-2-yl-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1054.5142 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.5215 309.0
[M+Na]+ 1077.5034 310.4
[M-H]- 1053.5069 301.4
[M+NH4]+ 1072.5480 306.7
[M+K]+ 1093.4774 289.8
[M+H-H2O]+ 1037.5115 281.6
[M+HCOO]- 1099.5124 306.8
[M+CH3COO]- 1113.5281 309.0
[M+Na-2H]- 1075.4889 325.8
[M]+ 1054.5137 322.9
[M]- 1054.5147 322.9
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.