CID 42234

Cr 613

Structural Information

Molecular Formula
C27H38N4O6
SMILES
CCCN(CCC)C(=O)[C@H](CC1=CC=C(C=C1)OCCN(C)C)NC(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C27H38N4O6/c1-5-15-30(16-6-2)26(32)25(19-21-9-13-24(14-10-21)36-18-17-29(3)4)28-27(33)37-20-22-7-11-23(12-8-22)31(34)35/h7-14,25H,5-6,15-20H2,1-4H3,(H,28,33)/t25-/m0/s1
InChIKey
UVALSMROOIDTHM-VWLOTQADSA-N
Compound name
(4-nitrophenyl)methyl N-[(2S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2791 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.28638 228.9
[M+Na]+ 537.26832 226.3
[M-H]- 513.27182 235.8
[M+NH4]+ 532.31292 241.1
[M+K]+ 553.24226 222.5
[M+H-H2O]+ 497.27636 221.6
[M+HCOO]- 559.27730 238.6
[M+CH3COO]- 573.29295 251.9
[M+Na-2H]- 535.25377 227.2
[M]+ 514.27855 233.7
[M]- 514.27965 233.7
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.