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 225.6
[M+Na]+ 607.21316 227.4
[M-H]- 583.21666 227.5
[M+NH4]+ 602.25776 229.8
[M+K]+ 623.18710 221.5
[M+H-H2O]+ 567.22120 218.8
[M+HCOO]- 629.22214 233.4
[M+CH3COO]- 643.23779 258.7
[M+Na-2H]- 605.19861 225.0
[M]+ 584.22339 231.7
[M]- 584.22449 231.7
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.