CID 112131

Einecs 273-483-0

Structural Information

Molecular Formula
C28H46N4O7
SMILES
CC1(CC(CC(C1)(C)CNC(=O)OCCOCCOC(=O)NCC2(CC(CC(C2)(C)C)N=C=O)C)N=C=O)C
InChI
InChI=1S/C28H46N4O7/c1-25(2)11-21(31-19-33)13-27(5,15-25)17-29-23(35)38-9-7-37-8-10-39-24(36)30-18-28(6)14-22(32-20-34)12-26(3,4)16-28/h21-22H,7-18H2,1-6H3,(H,29,35)(H,30,36)
InChIKey
GEAXSAZVMULMFV-UHFFFAOYSA-N
Compound name
2-[2-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methylcarbamoyloxy]ethoxy]ethyl N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.3367 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.34398 217.6
[M+Na]+ 573.32592 217.9
[M-H]- 549.32942 223.5
[M+NH4]+ 568.37052 230.0
[M+K]+ 589.29986 219.0
[M+H-H2O]+ 533.33396 212.0
[M+HCOO]- 595.33490 235.8
[M+CH3COO]- 609.35055 262.1
[M+Na-2H]- 571.31137 219.6
[M]+ 550.33615 222.0
[M]- 550.33725 222.0
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.