CID 171990356

Cyanopeptolin cp1008

Structural Information

Molecular Formula
C48H68N10O14
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)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC(=C(C=C4)OC)O)C(C)C)C
InChI
InChI=1S/C48H68N10O14/c1-7-12-36(60)52-31(24-38(62)63)42(65)56-40-26(4)72-47(70)39(25(2)3)55-43(66)32(22-28-16-18-35(71-6)34(59)23-28)57(5)46(69)33(21-27-13-9-8-10-14-27)58-37(61)19-17-30(45(58)68)54-41(64)29(53-44(40)67)15-11-20-51-48(49)50/h8-10,13-14,16,18,23,25-26,29-33,37,39-40,59,61H,7,11-12,15,17,19-22,24H2,1-6H3,(H,52,60)(H,53,67)(H,54,64)(H,55,66)(H,56,65)(H,62,63)(H4,49,50,51)
InChIKey
LRVNYGUSSJCPBB-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-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

1008.49164 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.4989 316.6
[M+Na]+ 1031.4809 315.6
[M-H]- 1007.4844 309.3
[M+NH4]+ 1026.5255 313.8
[M+K]+ 1047.4548 298.7
[M+H-H2O]+ 991.48890 288.2
[M+HCOO]- 1053.4898 313.6
[M+CH3COO]- 1067.5055 315.4
[M+Na-2H]- 1029.4663 335.5
[M]+ 1008.4911 331.3
[M]- 1008.4922 331.3
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.