CID 376027

Nsc656403

Structural Information

Molecular Formula
C54H68N2O8
SMILES
CC(C)C1=CC23CCC4C(C2CC1C5C3C(=O)N(C5=O)C6=CC=C(C=C6)N7C(=O)C8C9CC1C2(CCCC(C2CCC1(C8C7=O)C=C9C(C)C)(C)C(=O)O)C)(CCCC4(C)C(=O)O)C
InChI
InChI=1S/C54H68N2O8/c1-27(2)33-25-53-21-15-35-49(5,17-9-19-51(35,7)47(61)62)37(53)23-31(33)39-41(53)45(59)55(43(39)57)29-11-13-30(14-12-29)56-44(58)40-32-24-38-50(6)18-10-20-52(8,48(63)64)36(50)16-22-54(38,42(40)46(56)60)26-34(32)28(3)4/h11-14,25-28,31-32,35-42H,9-10,15-24H2,1-8H3,(H,61,62)(H,63,64)
InChIKey
YRWHKUYPMRYTFJ-UHFFFAOYSA-N
Compound name
15-[4-(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)phenyl]-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

872.49756 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.50484 352.9
[M+Na]+ 895.48678 355.5
[M-H]- 871.49028 350.0
[M+NH4]+ 890.53138 353.3
[M+K]+ 911.46072 348.3
[M+H-H2O]+ 855.49482 342.2
[M+HCOO]- 917.49576 352.8
[M+CH3COO]- 931.51141 353.7
[M+Na-2H]- 893.47223 354.0
[M]+ 872.49701 366.1
[M]- 872.49811 366.1
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.