CID 24843742

Cystyl-n-n-bis(5-methoxytryptamine) trihydrobromide

Structural Information

Molecular Formula
C28H36N6O4S2
SMILES
COC1=CC2=C(C=C1)NC=C2CCNC(=O)C(CSSCC(C(=O)NCCC3=CNC4=C3C=C(C=C4)OC)N)N
InChI
InChI=1S/C28H36N6O4S2/c1-37-19-3-5-25-21(11-19)17(13-33-25)7-9-31-27(35)23(29)15-39-40-16-24(30)28(36)32-10-8-18-14-34-26-6-4-20(38-2)12-22(18)26/h3-6,11-14,23-24,33-34H,7-10,15-16,29-30H2,1-2H3,(H,31,35)(H,32,36)
InChIKey
XJHLESZALHYKED-UHFFFAOYSA-N
Compound name
2-amino-3-[[2-amino-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropyl]disulfanyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.22394 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23122 229.5
[M+Na]+ 607.21316 233.7
[M+NH4]+ 602.25776 232.2
[M+K]+ 623.18710 230.1
[M-H]- 583.21666 231.2
[M+Na-2H]- 605.19861 231.0
[M]+ 584.22339 230.7
[M]- 584.22449 230.7
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.