CID 49867166

N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-[(2-thiophen-2-ylacetyl)amino]-5-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide

Structural Information

Molecular Formula
C29H43N5O8S
SMILES
C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)CC4=CC=CS4
InChI
InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1
InChIKey
ZIXIINLBMSXOQV-ADWZMSLQSA-N
Compound name
N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-[(2-thiophen-2-ylacetyl)amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.28326 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.29054 237.6
[M+Na]+ 644.27248 233.4
[M-H]- 620.27598 240.5
[M+NH4]+ 639.31708 232.8
[M+K]+ 660.24642 230.5
[M+H-H2O]+ 604.28052 227.6
[M+HCOO]- 666.28146 239.9
[M+CH3COO]- 680.29711 263.1
[M+Na-2H]- 642.25793 230.5
[M]+ 621.28271 234.7
[M]- 621.28381 234.7
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.