CID 15233656

Astin b

Structural Information

Molecular Formula
C25H33Cl2N5O7
SMILES
CC[C@H]1C(=O)N2C[C@H]([C@H]([C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N1)C3=CC=CC=C3)CO)[C@H](C)O)Cl)Cl
InChI
InChI=1S/C25H33Cl2N5O7/c1-3-15-25(39)32-10-14(26)19(27)21(32)24(38)31-20(12(2)34)23(37)30-17(11-33)22(36)29-16(9-18(35)28-15)13-7-5-4-6-8-13/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,35)(H,29,36)(H,30,37)(H,31,38)/t12-,14+,15-,16+,17-,19+,20-,21-/m0/s1
InChIKey
DQILVZOWLYBPKT-FKOMMSEQSA-N
Compound name
(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

585.1757 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.18298 233.2
[M+Na]+ 608.16492 237.4
[M-H]- 584.16842 226.4
[M+NH4]+ 603.20952 227.8
[M+K]+ 624.13886 230.1
[M+H-H2O]+ 568.17296 229.4
[M+HCOO]- 630.17390 220.7
[M+CH3COO]- 644.18955 238.6
[M+Na-2H]- 606.15037 219.8
[M]+ 585.17515 223.2
[M]- 585.17625 223.2
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.