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 282.7
[M+Na]+ 868.32699 287.0
[M-H]- 844.33049 269.1
[M+NH4]+ 863.37159 278.9
[M+K]+ 884.30093 268.3
[M+H-H2O]+ 828.33503 251.8
[M+HCOO]- 890.33597 279.5
[M+CH3COO]- 904.35162 282.0
[M+Na-2H]- 866.31244 270.8
[M]+ 845.33722 288.3
[M]- 845.33832 288.3
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.