CID 176514886

(1r,4s,5r,9r,11r,14s,15r,19r)-5,15-dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.16,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone

Structural Information

Molecular Formula
C18H18N2O6S3
SMILES
C1[C@@H]2[C@H]3[C@H](C(CC2=O)S[C@]14N3C(=O)[C@]56C[C@@H]7[C@H](N5C4=O)[C@H](C(CC7=O)SS6)O)O
InChI
InChI=1S/C18H18N2O6S3/c21-7-1-9-13(23)11-5(7)3-17(27-9)15(25)20-12-6-4-18(20,16(26)19(11)17)29-28-10(14(12)24)2-8(6)22/h5-6,9-14,23-24H,1-4H2/t5-,6-,9?,10?,11-,12-,13-,14-,17+,18+/m0/s1
InChIKey
VZUJNQMBOQHGKN-PWPCWHJPSA-N
Compound name
(1R,4S,5R,9R,11R,14S,15R,19R)-5,15-dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.16,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.0327 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.03998 195.8
[M+Na]+ 477.02192 198.9
[M-H]- 453.02542 191.7
[M+NH4]+ 472.06652 212.5
[M+K]+ 492.99586 195.9
[M+H-H2O]+ 437.02996 194.8
[M+HCOO]- 499.03090 182.3
[M+CH3COO]- 513.04655 199.1
[M+Na-2H]- 475.00737 199.8
[M]+ 454.03215 195.5
[M]- 454.03325 195.5
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.