CID 3045093

Phallacidinmethylamide

Structural Information

Molecular Formula
C38H53N9O12S
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)NC)O
InChI
InChI=1S/C38H53N9O12S/c1-16(2)26-33(55)46-27(28(50)35(57)39-5)34(56)43-24-14-60-36-20(19-8-6-7-9-21(19)44-36)11-22(30(52)42-23(31(53)45-26)12-38(4,59)15-48)41-29(51)17(3)40-32(54)25-10-18(49)13-47(25)37(24)58/h6-9,16-18,22-28,44,48-50,59H,10-15H2,1-5H3,(H,39,57)(H,40,54)(H,41,51)(H,42,52)(H,43,56)(H,45,53)(H,46,55)
InChIKey
YZKXNXBCQNLRIF-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-methylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.35345 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.36073 285.5
[M+Na]+ 882.34267 289.8
[M-H]- 858.34617 272.0
[M+NH4]+ 877.38727 281.7
[M+K]+ 898.31661 270.6
[M+H-H2O]+ 842.35071 254.5
[M+HCOO]- 904.35165 282.2
[M+CH3COO]- 918.36730 284.7
[M+Na-2H]- 880.32812 273.6
[M]+ 859.35290 291.1
[M]- 859.35400 291.1
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.