CID 124134

Chlamydocin

Structural Information

Molecular Formula
C28H38N4O6
SMILES
CC1(C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)CCCCCC(=O)[C@@H]3CO3)CC4=CC=CC=C4)C
InChI
InChI=1S/C28H38N4O6/c1-28(2)27(37)30-20(16-18-10-5-3-6-11-18)26(36)32-15-9-13-21(32)25(35)29-19(24(34)31-28)12-7-4-8-14-22(33)23-17-38-23/h3,5-6,10-11,19-21,23H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t19-,20-,21+,23-/m0/s1
InChIKey
SGYJGGKDGBXCNY-QXUYBEEESA-N
Compound name
(3S,9S,12R)-3-benzyl-6,6-dimethyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

2008
Patents

526.2791 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.28638 221.2
[M+Na]+ 549.26832 229.8
[M+NH4]+ 544.31292 223.4
[M+K]+ 565.24226 227.4
[M-H]- 525.27182 228.7
[M+Na-2H]- 547.25377 223.3
[M]+ 526.27855 224.9
[M]- 526.27965 224.9
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