CID 44575767

(19z)-halichondramide

Structural Information

Molecular Formula
C44H60N4O12
SMILES
CC1CC/C=C\C2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(=O)/C=C\CC(CC(=O)OC1CC(C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC)OC)O)C)OC
InChI
InChI=1S/C44H60N4O12/c1-27-13-9-10-17-40-45-33(24-57-40)43-47-34(25-59-43)44-46-32(23-58-44)42(56-8)30(4)35(51)15-11-14-31(50)21-41(53)60-39(27)22-38(55-7)28(2)18-19-36(52)29(3)37(54-6)16-12-20-48(5)26-49/h10-12,15,17,20,23-31,37-39,42,50H,9,13-14,16,18-19,21-22H2,1-8H3/b15-11-,17-10-,20-12+
InChIKey
PHNAXDMXCYGYGB-OOFFNIEVSA-N
Compound name
N-[(E)-11-[(13Z,24Z)-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

836.4208 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.42808 290.7
[M+Na]+ 859.41002 295.8
[M+NH4]+ 854.45462 293.3
[M+K]+ 875.38396 295.0
[M-H]- 835.41352 288.7
[M+Na-2H]- 857.39547 296.6
[M]+ 836.42025 292.1
[M]- 836.42135 292.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.