CID 10508803

Comoramide b

Structural Information

Molecular Formula
C34H50N6O7S
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=N[C@@H](CS2)C(=O)N1)C)[C@@H](C)O)CC3=CC=CC=C3)[C@@H](C)OC(C)(C)C=C
InChI
InChI=1S/C34H50N6O7S/c1-9-18(3)25-30(44)40-27(21(6)47-34(7,8)10-2)32(46)36-23(16-22-14-12-11-13-15-22)28(42)39-26(20(5)41)31(45)35-19(4)33-37-24(17-48-33)29(43)38-25/h10-15,18-21,23-27,41H,2,9,16-17H2,1,3-8H3,(H,35,45)(H,36,46)(H,38,43)(H,39,42)(H,40,44)/t18-,19-,20+,21+,23-,24-,25-,26-,27-/m0/s1
InChIKey
AQGAZMKCGCSEOJ-VKMXIDDTSA-N
Compound name
(1R,4S,7S,10S,13S,16S)-10-benzyl-4-[(2S)-butan-2-yl]-13-[(1R)-1-hydroxyethyl]-16-methyl-7-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icos-17(20)-ene-2,5,8,11,14-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.3462 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.35348 258.9
[M+Na]+ 709.33542 257.4
[M-H]- 685.33892 249.4
[M+NH4]+ 704.38002 247.3
[M+K]+ 725.30936 251.7
[M+H-H2O]+ 669.34346 257.4
[M+HCOO]- 731.34440 244.3
[M+CH3COO]- 745.36005 261.4
[M+Na-2H]- 707.32087 256.3
[M]+ 686.34565 268.7
[M]- 686.34675 268.7
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.