CID 112131

68975-84-8

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 222.0
[M+Na]+ 573.32592 223.2
[M+NH4]+ 568.37052 227.9
[M+K]+ 589.29986 212.8
[M-H]- 549.32942 222.3
[M+Na-2H]- 571.31137 227.3
[M]+ 550.33615 221.8
[M]- 550.33725 221.8
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.