CID 72942007

5yj678vc9n

Structural Information

Molecular Formula
C42H65N7O7
SMILES
CC1(CC(CC(C1)(C)CN2C(=O)N(C(=O)N(C2=O)CC3(CC(CC(C3)(C)C)N=C=O)C)CC4(CC(CC(C4)(C)C)N=C=O)C)NC(=O)N5CCCCCC5=O)C
InChI
InChI=1S/C42H65N7O7/c1-37(2)15-29(43-27-50)18-40(7,21-37)24-47-34(54)48(25-41(8)19-30(44-28-51)16-38(3,4)22-41)36(56)49(35(47)55)26-42(9)20-31(17-39(5,6)23-42)45-33(53)46-14-12-10-11-13-32(46)52/h29-31H,10-26H2,1-9H3,(H,45,53)
InChIKey
CNJPXTNLTQOBJY-UHFFFAOYSA-N
Compound name
N-[3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-2-oxoazepane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

779.49457 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.50185 262.2
[M+Na]+ 802.48379 264.4
[M-H]- 778.48729 271.7
[M+NH4]+ 797.52839 263.5
[M+K]+ 818.45773 266.8
[M+H-H2O]+ 762.49183 246.7
[M+HCOO]- 824.49277 265.9
[M+CH3COO]- 838.50842 298.6
[M+Na-2H]- 800.46924 258.7
[M]+ 779.49402 258.1
[M]- 779.49512 258.1
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.