CID 47563

Brn 1196280

Structural Information

Molecular Formula
C27H36N4O5S
SMILES
CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
InChI
InChI=1S/C27H36N4O5S/c1-3-5-15-28-25(32)35-19-17-30(18-20-36-26(33)29-16-6-4-2)27(34)31-21-11-7-9-13-23(21)37-24-14-10-8-12-22(24)31/h7-14H,3-6,15-20H2,1-2H3,(H,28,32)(H,29,33)
InChIKey
VCDBWVRRINRUOV-UHFFFAOYSA-N
Compound name
2-[2-(butylcarbamoyloxy)ethyl-(phenothiazine-10-carbonyl)amino]ethyl N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.24066 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.247936 224.3
[M+Na]+ 551.229878 223.5
[M-H]- 527.233384 226.4
[M+NH4]+ 546.274483 230.0
[M+K]+ 567.203818 220.7
[M+H-H2O]+ 511.237920 213.8
[M+HCOO]- 573.238861 236.3
[M+CH3COO]- 587.254511 253.8
[M+Na-2H]- 549.215326 225.1
[M]+ 528.24011142 231.7
[M]- 528.24120858 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.