CID 3045094

Phallacidindimethylamide

Structural Information

Molecular Formula
C39H55N9O12S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C(C)C)C(C(=O)N(C)C)O
InChI
InChI=1S/C39H55N9O12S/c1-17(2)27-34(56)46-28(29(51)38(59)47(5)6)35(57)43-25-15-61-36-21(20-9-7-8-10-22(20)44-36)12-23(31(53)42-24(32(54)45-27)13-39(4,60)16-49)41-30(52)18(3)40-33(55)26-11-19(50)14-48(26)37(25)58/h7-10,17-19,23-29,44,49-51,60H,11-16H2,1-6H3,(H,40,55)(H,41,52)(H,42,53)(H,43,57)(H,45,54)(H,46,56)
InChIKey
QZMKDJCSICPUBN-UHFFFAOYSA-N
Compound name
2-[28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxy-N,N-dimethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

873.3691 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.37638 288.6
[M+Na]+ 896.35832 293.0
[M-H]- 872.36182 276.1
[M+NH4]+ 891.40292 285.1
[M+K]+ 912.33226 272.9
[M+H-H2O]+ 856.36636 257.4
[M+HCOO]- 918.36730 285.6
[M+CH3COO]- 932.38295 288.0
[M+Na-2H]- 894.34377 277.7
[M]+ 873.36855 296.4
[M]- 873.36965 296.4
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.