CID 3045092

Phallacidinamide

Structural Information

Molecular Formula
C37H51N9O12S
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)O
InChI
InChI=1S/C37H51N9O12S/c1-15(2)25-33(55)45-26(27(49)28(38)50)34(56)42-23-13-59-35-19(18-7-5-6-8-20(18)43-35)10-21(30(52)41-22(31(53)44-25)11-37(4,58)14-47)40-29(51)16(3)39-32(54)24-9-17(48)12-46(24)36(23)57/h5-8,15-17,21-27,43,47-49,58H,9-14H2,1-4H3,(H2,38,50)(H,39,54)(H,40,51)(H,41,52)(H,42,56)(H,44,53)(H,45,55)
InChIKey
IWSGNVOJDCZZCP-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-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.33777 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.34505 281.7
[M+Na]+ 868.32699 289.0
[M+NH4]+ 863.37159 285.8
[M+K]+ 884.30093 287.5
[M-H]- 844.33049 280.8
[M+Na-2H]- 866.31244 288.0
[M]+ 845.33722 284.5
[M]- 845.33832 284.5
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.