CID 11421831

Destruxin a

Structural Information

Molecular Formula
C29H47N5O7
SMILES
CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)CC=C)C)C)C(C)C)C
InChI
InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)/t18-,19-,20-,21+,23-,24-/m0/s1
InChIKey
XIYSEKITPHTMJT-OCCJOITDSA-N
Compound name
(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

63
References

22
Patents

577.34753 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.35481 236.3
[M+Na]+ 600.33675 240.0
[M+NH4]+ 595.38135 232.8
[M+K]+ 616.31069 241.5
[M-H]- 576.34025 233.0
[M+Na-2H]- 598.32220 228.3
[M]+ 577.34698 234.4
[M]- 577.34808 234.4
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

patents stripe