CID 382440

Nsc670006

Structural Information

Molecular Formula
C30H36N2O8
SMILES
C1C2CC3CC1CC(C2)(C3)OC(=O)N(CC(=O)OC4=CC=C(C=C4)[N+](=O)[O-])C(=O)OC56CC7CC(C5)CC(C7)C6
InChI
InChI=1S/C30H36N2O8/c33-26(38-25-3-1-24(2-4-25)32(36)37)17-31(27(34)39-29-11-18-5-19(12-29)7-20(6-18)13-29)28(35)40-30-14-21-8-22(15-30)10-23(9-21)16-30/h1-4,18-23H,5-17H2
InChIKey
GQJJUERUDMZYFN-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2-[bis(1-adamantyloxycarbonyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2472 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.25448 187.4
[M+Na]+ 575.23642 171.9
[M-H]- 551.23992 176.7
[M+NH4]+ 570.28102 197.9
[M+K]+ 591.21036 169.3
[M+H-H2O]+ 535.24446 174.9
[M+HCOO]- 597.24540 173.9
[M+CH3COO]- 611.26105 255.8
[M+Na-2H]- 573.22187 196.7
[M]+ 552.24665 185.3
[M]- 552.24775 185.3
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.