CID 50900680

Scytonemide a

Structural Information

Molecular Formula
C36H56N8O9
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1)CCC(=O)N)CC2=CC=C(C=C2)O)CC(C)C)C(C)C)CO
InChI
InChI=1S/C36H56N8O9/c1-7-21(6)31-36(53)42-27(18-45)34(51)43-30(20(4)5)35(52)40-23(14-19(2)3)16-38-26(15-22-8-10-24(46)11-9-22)32(49)39-17-29(48)41-25(33(50)44-31)12-13-28(37)47/h8-11,16,19-21,23,25-27,30-31,45-46H,7,12-15,17-18H2,1-6H3,(H2,37,47)(H,39,49)(H,40,52)(H,41,48)(H,42,53)(H,43,51)(H,44,50)/t21-,23-,25+,26-,27-,30-,31-/m0/s1
InChIKey
HJKXQQVDTIEFDD-ADDJGAGCSA-N
Compound name
3-[(2R,5S,8S,11S,14S,17S)-5-[(2S)-butan-2-yl]-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

33
Patents

744.41705 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.42433 271.9
[M+Na]+ 767.40627 273.7
[M-H]- 743.40977 258.8
[M+NH4]+ 762.45087 267.6
[M+K]+ 783.38021 250.2
[M+H-H2O]+ 727.41431 240.4
[M+HCOO]- 789.41525 268.6
[M+CH3COO]- 803.43090 271.7
[M+Na-2H]- 765.39172 274.2
[M]+ 744.41650 278.5
[M]- 744.41760 278.5
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