CID 494022

Nsc64999

Structural Information

Molecular Formula
C26H33NO
SMILES
CC12CCC(CC1CCC3C2CCC4(C3CC5=CC6=CC=CC=C6N=C54)C)O
InChI
InChI=1S/C26H33NO/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17-13-16-5-3-4-6-23(16)27-24(17)26/h3-6,13,18-22,28H,7-12,14-15H2,1-2H3
InChIKey
VUBVDYBJJKSZCI-UHFFFAOYSA-N
Compound name
10,14-dimethyl-16-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-15,17,19,21,23-pentaen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.25623 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.26351 195.2
[M+Na]+ 398.24545 200.5
[M-H]- 374.24895 198.1
[M+NH4]+ 393.29005 215.1
[M+K]+ 414.21939 191.4
[M+H-H2O]+ 358.25349 183.6
[M+HCOO]- 420.25443 199.7
[M+CH3COO]- 434.27008 201.7
[M+Na-2H]- 396.23090 195.1
[M]+ 375.25568 186.9
[M]- 375.25678 186.9
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.