CID 3034055

Phallacidin

Structural Information

Molecular Formula
C37H50N8O13S
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)O)O
InChI
InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)
InChIKey
KUBDTFZQCYLLGC-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-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

47
References

12
Patents

846.3218 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.32908 279.6
[M+Na]+ 869.31102 283.9
[M-H]- 845.31452 266.2
[M+NH4]+ 864.35562 275.7
[M+K]+ 885.28496 264.2
[M+H-H2O]+ 829.31906 249.0
[M+HCOO]- 891.32000 276.4
[M+CH3COO]- 905.33565 279.1
[M+Na-2H]- 867.29647 265.8
[M]+ 846.32125 283.3
[M]- 846.32235 283.3
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