CID 495105

Chlorodestruxin

Structural Information

Molecular Formula
C29H48ClN5O8
SMILES
CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(CCl)O)C)C)C(C)C)C
InChI
InChI=1S/C29H48ClN5O8/c1-8-17(4)23-28(41)34(7)24(16(2)3)29(42)33(6)18(5)25(38)31-12-11-22(37)43-21(14-19(36)15-30)27(40)35-13-9-10-20(35)26(39)32-23/h16-21,23-24,36H,8-15H2,1-7H3,(H,31,38)(H,32,39)
InChIKey
WUTLOXOGFQPKLT-UHFFFAOYSA-N
Compound name
16-butan-2-yl-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-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
1
Annotation Hits

0
References

0
Patents

629.31915 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.32643 247.7
[M+Na]+ 652.30837 250.5
[M-H]- 628.31187 243.0
[M+NH4]+ 647.35297 240.9
[M+K]+ 668.28231 246.9
[M+H-H2O]+ 612.31641 245.6
[M+HCOO]- 674.31735 238.1
[M+CH3COO]- 688.33300 257.6
[M+Na-2H]- 650.29382 230.5
[M]+ 629.31860 242.6
[M]- 629.31970 242.6
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.