CID 66553498

Mollamide e

Structural Information

Molecular Formula
C35H50N6O7S
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C3=N[C@H](CS3)C(=O)N1)CC4=CC=CC=C4)CO)CC(C)C)OC(C)(C)C=C
InChI
InChI=1S/C35H50N6O7S/c1-7-35(5,6)48-21(4)28-32(46)36-23(16-20(2)3)29(43)38-25(18-42)34(47)41-15-11-14-27(41)31(45)37-24(17-22-12-9-8-10-13-22)33-39-26(19-49-33)30(44)40-28/h7-10,12-13,20-21,23-28,42H,1,11,14-19H2,2-6H3,(H,36,46)(H,37,45)(H,38,43)(H,40,44)/t21-,23+,24-,25+,26-,27+,28+/m1/s1
InChIKey
OOYFLPWTUQXPSY-FVULWXNXSA-N
Compound name
(2R,5S,11S,14S,17S,20S)-2-benzyl-11-(hydroxymethyl)-17-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-14-(2-methylpropyl)-22-thia-3,9,12,15,18,23-hexazatricyclo[18.2.1.05,9]tricos-1(23)-ene-4,10,13,16,19-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.3462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.35348 260.1
[M+Na]+ 721.33542 258.5
[M-H]- 697.33892 253.0
[M+NH4]+ 716.38002 251.3
[M+K]+ 737.30936 253.8
[M+H-H2O]+ 681.34346 259.3
[M+HCOO]- 743.34440 246.9
[M+CH3COO]- 757.36005 262.8
[M+Na-2H]- 719.32087 253.2
[M]+ 698.34565 252.4
[M]- 698.34675 252.4
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

No patent data available for this compound.