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

15
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 241.1
[M+Na]+ 600.33675 244.7
[M-H]- 576.34025 237.3
[M+NH4]+ 595.38135 236.1
[M+K]+ 616.31069 240.5
[M+H-H2O]+ 560.34479 238.0
[M+HCOO]- 622.34573 238.0
[M+CH3COO]- 636.36138 252.4
[M+Na-2H]- 598.32220 224.7
[M]+ 577.34698 234.0
[M]- 577.34808 234.0
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.