CID 51473

72004-08-1

Structural Information

Molecular Formula
C42H82N2
SMILES
CC1CCCC2(C1CCC(C)[N+](C)(C)CCCCCC[N+](C)(C)C(C)CCC3C(CCCC34CCCCC4)C)CCCCC2
InChI
InChI=1S/C42H82N2/c1-35-21-19-31-41(27-13-11-14-28-41)39(35)25-23-37(3)43(5,6)33-17-9-10-18-34-44(7,8)38(4)24-26-40-36(2)22-20-32-42(40)29-15-12-16-30-42/h35-40H,9-34H2,1-8H3/q+2
InChIKey
VCPQSHJNIANSSF-UHFFFAOYSA-N
Compound name
6-[dimethyl-[4-(4-methylspiro[5.5]undecan-5-yl)butan-2-yl]azaniumyl]hexyl-dimethyl-[4-(4-methylspiro[5.5]undecan-5-yl)butan-2-yl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.6478 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.65508 259.1
[M+Na]+ 637.63702 247.7
[M-H]- 613.64052 263.8
[M+NH4]+ 632.68162 264.4
[M+K]+ 653.61096 232.4
[M+H-H2O]+ 597.64506 252.5
[M+HCOO]- 659.64600 257.5
[M+CH3COO]- 673.66165 265.3
[M+Na-2H]- 635.62247 253.9
[M]+ 614.64725 244.6
[M]- 614.64835 244.6
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.