CID 11953827

Cypridina oxyluciferin

Structural Information

Molecular Formula
C21H27N7O
SMILES
CC[C@H](C)C(=O)NC1=NC=C(N=C1CCCN=C(N)N)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/t13-/m0/s1
InChIKey
PSYJEEMZZIZTSR-ZDUSSCGKSA-N
Compound name
(2S)-N-[3-[3-(diaminomethylideneamino)propyl]-5-(1H-indol-3-yl)pyrazin-2-yl]-2-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.22772 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.23500 194.7
[M+Na]+ 416.21694 199.3
[M-H]- 392.22044 198.1
[M+NH4]+ 411.26154 203.0
[M+K]+ 432.19088 193.6
[M+H-H2O]+ 376.22498 183.9
[M+HCOO]- 438.22592 215.3
[M+CH3COO]- 452.24157 233.0
[M+Na-2H]- 414.20239 196.2
[M]+ 393.22717 193.5
[M]- 393.22827 193.5
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.