CID 376033

Nsc656406

Structural Information

Molecular Formula
C54H76N2O8
SMILES
CC(C)C1=CC23CCC4C(C2CC1C5C3C(=O)N(C5=O)CCCCCCN6C(=O)C7C8CC9C1(CCCC(C1CCC9(C7C6=O)C=C8C(C)C)(C)C(=O)O)C)(CCCC4(C)C(=O)O)C
InChI
InChI=1S/C54H76N2O8/c1-29(2)33-27-53-21-15-35-49(5,17-13-19-51(35,7)47(61)62)37(53)25-31(33)39-41(53)45(59)55(43(39)57)23-11-9-10-12-24-56-44(58)40-32-26-38-50(6)18-14-20-52(8,48(63)64)36(50)16-22-54(38,42(40)46(56)60)28-34(32)30(3)4/h27-32,35-42H,9-26H2,1-8H3,(H,61,62)(H,63,64)
InChIKey
LKPDFWCWGDXFBU-UHFFFAOYSA-N
Compound name
15-[6-(5-carboxy-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-en-15-yl)hexyl]-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.5602 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.56748 354.4
[M+Na]+ 903.54942 355.8
[M-H]- 879.55292 350.5
[M+NH4]+ 898.59402 354.0
[M+K]+ 919.52336 349.1
[M+H-H2O]+ 863.55746 344.1
[M+HCOO]- 925.55840 353.6
[M+CH3COO]- 939.57405 354.5
[M+Na-2H]- 901.53487 355.4
[M]+ 880.55965 363.9
[M]- 880.56075 363.9
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.