CID 207358

10h-3,10a-epidithiopyrazino(1,2-a)indole-1,4-dione, 2,3,5a,6-tetrahydro-6-hydroxy-3-(hydroxymethyl)-2-methyl-, monoacetate (ester)

Structural Information

Molecular Formula
C15H16N2O5S2
SMILES
CC(=O)OCC12C(=O)N3C4C(C=CC=C4CC3(C(=O)N1C)SS2)O
InChI
InChI=1S/C15H16N2O5S2/c1-8(18)22-7-15-13(21)17-11-9(4-3-5-10(11)19)6-14(17,23-24-15)12(20)16(15)2/h3-5,10-11,19H,6-7H2,1-2H3
InChIKey
QLYAMRRLJDIHHT-UHFFFAOYSA-N
Compound name
(7-hydroxy-15-methyl-10,14-dioxo-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-dien-11-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.05005 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05733 172.8
[M+Na]+ 391.03927 178.8
[M-H]- 367.04277 167.4
[M+NH4]+ 386.08387 193.3
[M+K]+ 407.01321 176.3
[M+H-H2O]+ 351.04731 169.4
[M+HCOO]- 413.04825 168.9
[M+CH3COO]- 427.06390 180.1
[M+Na-2H]- 389.02472 181.4
[M]+ 368.04950 181.3
[M]- 368.05060 181.3
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.