CID 131750988

Erysothiopine

Structural Information

Molecular Formula
C19H21NO7S
SMILES
COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OS(=O)(=O)CC(=O)O)C=C1
InChI
InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-17(27-28(24,25)11-18(22)23)16(21)9-15(12)19(13,20)10-14/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)
InChIKey
HNDYDGVKLJMGCM-UHFFFAOYSA-N
Compound name
2-[(12-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-yl)oxysulfonyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.10388 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11116 190.5
[M+Na]+ 430.09310 196.8
[M-H]- 406.09660 192.6
[M+NH4]+ 425.13770 205.0
[M+K]+ 446.06704 193.9
[M+H-H2O]+ 390.10114 185.1
[M+HCOO]- 452.10208 197.5
[M+CH3COO]- 466.11773 215.4
[M+Na-2H]- 428.07855 194.5
[M]+ 407.10333 195.3
[M]- 407.10443 195.3
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

patents stripe