CID 496406

Nsc688715

Structural Information

Molecular Formula
C45H57NO5
SMILES
CC1C=C2C3CC(CCC3(CCC2(C4(C1C5(CCC(C(C5CC4)(C)C)OC(=O)C6=CC=CC7=C6NC8=CC=CC=C8C7=O)C)C)C)C)(C)C(=O)O
InChI
InChI=1S/C45H57NO5/c1-26-24-30-31-25-42(5,39(49)50)21-20-41(31,4)22-23-44(30,7)45(8)19-16-33-40(2,3)34(17-18-43(33,6)37(26)45)51-38(48)29-14-11-13-28-35(29)46-32-15-10-9-12-27(32)36(28)47/h9-15,24,26,31,33-34,37H,16-23,25H2,1-8H3,(H,46,47)(H,49,50)
InChIKey
MECZBSNJMGVBQV-UHFFFAOYSA-N
Compound name
2,4a,6a,6b,9,9,12a,13-octamethyl-10-(9-oxo-10H-acridine-4-carbonyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.42365 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.43093 262.7
[M+Na]+ 714.41287 267.3
[M-H]- 690.41637 265.3
[M+NH4]+ 709.45747 274.0
[M+K]+ 730.38681 261.0
[M+H-H2O]+ 674.42091 241.7
[M+HCOO]- 736.42185 254.0
[M+CH3COO]- 750.43750 262.4
[M+Na-2H]- 712.39832 259.5
[M]+ 691.42310 257.4
[M]- 691.42420 257.4
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.