CID 171990347

Cyanopeptolin cp935

Structural Information

Molecular Formula
C47H65N7O13
SMILES
CCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C47H65N7O13/c1-8-12-36(56)48-33(24-38(58)59)42(61)52-40-27(6)67-47(66)39(26(4)5)51-43(62)34(22-29-15-17-30(55)18-16-29)53(7)46(65)35(23-28-13-10-9-11-14-28)54-37(57)20-19-31(45(54)64)49-41(60)32(21-25(2)3)50-44(40)63/h9-11,13-18,25-27,31-35,37,39-40,55,57H,8,12,19-24H2,1-7H3,(H,48,56)(H,49,60)(H,50,63)(H,51,62)(H,52,61)(H,58,59)
InChIKey
KULZMOHOWXNHFS-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(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]-3-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

935.46405 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.47133 303.7
[M+Na]+ 958.45327 304.7
[M-H]- 934.45677 296.5
[M+NH4]+ 953.49787 301.3
[M+K]+ 974.42721 283.4
[M+H-H2O]+ 918.46131 275.6
[M+HCOO]- 980.46225 301.6
[M+CH3COO]- 994.47790 303.9
[M+Na-2H]- 956.43872 316.8
[M]+ 935.46350 318.7
[M]- 935.46460 318.7
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.