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 267.7
[M+Na]+ 859.41002 270.9
[M-H]- 835.41352 267.8
[M+NH4]+ 854.45462 269.2
[M+K]+ 875.38396 263.8
[M+H-H2O]+ 819.41806 247.6
[M+HCOO]- 881.41900 270.1
[M+CH3COO]- 895.43465 273.0
[M+Na-2H]- 857.39547 273.6
[M]+ 836.42025 288.7
[M]- 836.42135 288.7
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

patents stripe