CID 129909083

(1r,4s,5s,11r,14s,15s,18s,19r)-5,15-dihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[16.2.1.01,13.03,11.04,9.014,19]henicos-16-ene-2,8,12-trione

Structural Information

Molecular Formula
C19H22N2O5S2
SMILES
CS[C@@]12CC3[C@H](N1C(=O)[C@@]45C[C@H]6[C@@H](S4)C=C[C@@H]([C@H]6N5C2=O)O)[C@H](CCC3=O)O
InChI
InChI=1S/C19H22N2O5S2/c1-27-18-6-8-10(22)2-3-11(23)14(8)20(18)17(26)19-7-9-13(28-19)5-4-12(24)15(9)21(19)16(18)25/h4-5,8-9,11-15,23-24H,2-3,6-7H2,1H3/t8?,9-,11-,12-,13-,14-,15-,18+,19+/m0/s1
InChIKey
HOWQTPBIWCZLFU-VZHMCESTSA-N
Compound name
(1R,4S,5S,11R,14S,15S,18S,19R)-5,15-dihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[16.2.1.01,13.03,11.04,9.014,19]henicos-16-ene-2,8,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.09702 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10430 189.2
[M+Na]+ 445.08624 197.0
[M-H]- 421.08974 188.5
[M+NH4]+ 440.13084 210.7
[M+K]+ 461.06018 192.5
[M+H-H2O]+ 405.09428 189.0
[M+HCOO]- 467.09522 185.1
[M+CH3COO]- 481.11087 196.5
[M+Na-2H]- 443.07169 188.7
[M]+ 422.09647 192.8
[M]- 422.09757 192.8
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.