CID 129392630

Ns00073463

Structural Information

Molecular Formula
C48H91N5O10
SMILES
CCC1C2CC3C(C(C(N3)CNC4CC(C(CC4NC=C5C(C(C(N5)CC(C1CC)N2)CCCO)C)OCCOCCOCCOC)OCCOCCOCCOC)C)CCCO
InChI
InChI=1S/C48H91N5O10/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40/h31,33-44,46-55H,7-30,32H2,1-6H3
InChIKey
XCCXHHHEBNPOQS-UHFFFAOYSA-N
Compound name
3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacos-21-en-9-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

897.6766 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.68388 315.1
[M+Na]+ 920.66582 317.4
[M-H]- 896.66932 301.6
[M+NH4]+ 915.71042 311.0
[M+K]+ 936.63976 310.5
[M+H-H2O]+ 880.67386 290.5
[M+HCOO]- 942.67480 311.1
[M+CH3COO]- 956.69045 313.2
[M+Na-2H]- 918.65127 304.5
[M]+ 897.67605 307.3
[M]- 897.67715 307.3
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.