CID 11124817

Destruxin b

Structural Information

Molecular Formula
C30H51N5O7
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)C
InChI
InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t19-,20-,21-,22+,24-,25-/m0/s1
InChIKey
GNBHVMBELHWUIF-VTSYCQLTSA-N
Compound name
(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-(2-methylpropyl)-13-propan-2-yl-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
2
Annotation Hits

41
References

68
Patents

593.37885 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.38613 239.4
[M+Na]+ 616.36807 242.6
[M+NH4]+ 611.41267 235.9
[M+K]+ 632.34201 244.8
[M-H]- 592.37157 236.2
[M+Na-2H]- 614.35352 231.1
[M]+ 593.37830 237.5
[M]- 593.37940 237.5
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