CID 223897

Nsc 11989

Structural Information

Molecular Formula
C66H100N2O6
SMILES
CCCCCCCCC=CCCCCCCCCN=CC1=C(C(=C(C2=C1C(=C(C(=C2)C)C3=C(C4=C(C=C3C)C(=C(C(=C4C=NCCCCCCCCC=CCCCCCCCC)O)O)C(C)C)O)O)C(C)C)O)O
InChI
InChI=1S/C66H100N2O6/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-67-45-53-59-51(55(47(3)4)65(73)61(53)69)43-49(7)57(63(59)71)58-50(8)44-52-56(48(5)6)66(74)62(70)54(60(52)64(58)72)46-68-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h23-26,43-48,69-74H,9-22,27-42H2,1-8H3
InChIKey
TUFOURVYMCBXJO-UHFFFAOYSA-N
Compound name
3-methyl-8-(octadec-9-enyliminomethyl)-5-propan-2-yl-2-[1,6,7-trihydroxy-3-methyl-8-(octadec-9-enyliminomethyl)-5-propan-2-ylnaphthalen-2-yl]naphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1016.7581 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.7654 313.0
[M+Na]+ 1039.7473 318.5
[M-H]- 1015.7508 303.5
[M+NH4]+ 1034.7919 310.2
[M+K]+ 1055.7213 320.8
[M+H-H2O]+ 999.75536 309.0
[M+HCOO]- 1061.7563 321.2
[M+CH3COO]- 1075.7720 349.3
[M+Na-2H]- 1037.7328 290.1
[M]+ 1016.7576 305.4
[M]- 1016.7586 305.4
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.