CID 171990331

Cyanopeptolin cp777

Structural Information

Molecular Formula
C39H55N9O8
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O)CCCN=C(N)N)N
InChI
InChI=1S/C39H55N9O8/c1-22(2)32-38(55)56-23(3)31(40)35(52)44-26(16-11-19-43-39(41)42)33(50)45-27-17-18-30(49)48(36(27)53)29(21-25-14-9-6-10-15-25)37(54)47(4)28(34(51)46-32)20-24-12-7-5-8-13-24/h5-10,12-15,22-23,26-32,49H,11,16-21,40H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)(H4,41,42,43)
InChIKey
JQNPXQSIYCSBPV-UHFFFAOYSA-N
Compound name
2-[3-(12-amino-2,5-dibenzyl-21-hydroxy-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-15-yl)propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.41736 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.42464 282.3
[M+Na]+ 800.40658 284.7
[M-H]- 776.41008 271.0
[M+NH4]+ 795.45118 279.8
[M+K]+ 816.38052 267.8
[M+H-H2O]+ 760.41462 254.9
[M+HCOO]- 822.41556 280.5
[M+CH3COO]- 836.43121 283.3
[M+Na-2H]- 798.39203 295.7
[M]+ 777.41681 296.6
[M]- 777.41791 296.6
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.