CID 171990426

Cyanopeptolin cp919

Structural Information

Molecular Formula
C47H65N7O12
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=CC=C4)C(C)C)C
InChI
InChI=1S/C47H65N7O12/c1-8-15-36(55)48-33(25-38(57)58)42(60)52-40-28(6)66-47(65)39(27(4)5)51-43(61)34(23-29-16-11-9-12-17-29)53(7)46(64)35(24-30-18-13-10-14-19-30)54-37(56)21-20-31(45(54)63)49-41(59)32(22-26(2)3)50-44(40)62/h9-14,16-19,26-28,31-35,37,39-40,56H,8,15,20-25H2,1-7H3,(H,48,55)(H,49,59)(H,50,62)(H,51,61)(H,52,60)(H,57,58)
InChIKey
SIARMSXLHPEKHM-UHFFFAOYSA-N
Compound name
3-(butanoylamino)-4-[[2,5-dibenzyl-21-hydroxy-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

919.4691 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.47638 303.0
[M+Na]+ 942.45832 304.2
[M-H]- 918.46182 295.7
[M+NH4]+ 937.50292 300.7
[M+K]+ 958.43226 282.6
[M+H-H2O]+ 902.46636 274.4
[M+HCOO]- 964.46730 301.0
[M+CH3COO]- 978.48295 303.3
[M+Na-2H]- 940.44377 315.7
[M]+ 919.46855 319.1
[M]- 919.46965 319.1
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.