CID 146684969

Aerucyclamide dso2

Structural Information

Molecular Formula
C26H30N6O6S3
SMILES
CC1C2C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(CS4)C(=O)NC(C(=N2)O1)CC5=CC=CC=C5)CCS(=O)(=O)C
InChI
InChI=1S/C26H30N6O6S3/c1-14-21-24(35)27-11-20-28-18(12-39-20)22(33)29-16(8-9-41(2,36)37)26-31-19(13-40-26)23(34)30-17(25(32-21)38-14)10-15-6-4-3-5-7-15/h3-7,12,14,16-17,19,21H,8-11,13H2,1-2H3,(H,27,35)(H,29,33)(H,30,34)
InChIKey
ORVAOHBOGFNWLU-UHFFFAOYSA-N
Compound name
4-benzyl-7-methyl-18-(2-methylsulfonylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.1389 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.14618 224.8
[M+Na]+ 641.12812 232.2
[M-H]- 617.13162 220.9
[M+NH4]+ 636.17272 225.7
[M+K]+ 657.10206 229.9
[M+H-H2O]+ 601.13616 230.6
[M+HCOO]- 663.13710 215.1
[M+CH3COO]- 677.15275 227.2
[M+Na-2H]- 639.11357 222.8
[M]+ 618.13835 226.9
[M]- 618.13945 226.9
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.