CID 376025

Nsc656402

Structural Information

Molecular Formula
C61H74N2O8
SMILES
CC(C)C1=CC23CCC4C(C2CC1C5C3C(=O)N(C5=O)C6=CC=C(C=C6)CC7=CC=C(C=C7)N8C(=O)C9C1CC2C3(CCCC(C3CCC2(C9C8=O)C=C1C(C)C)(C)C(=O)O)C)(CCCC4(C)C(=O)O)C
InChI
InChI=1S/C61H74N2O8/c1-32(2)40-30-60-25-19-42-56(5,21-9-23-58(42,7)54(68)69)44(60)28-38(40)46-48(60)52(66)62(50(46)64)36-15-11-34(12-16-36)27-35-13-17-37(18-14-35)63-51(65)47-39-29-45-57(6)22-10-24-59(8,55(70)71)43(57)20-26-61(45,49(47)53(63)67)31-41(39)33(3)4/h11-18,30-33,38-39,42-49H,9-10,19-29H2,1-8H3,(H,68,69)(H,70,71)
InChIKey
GNRFGLFQKXITTA-UHFFFAOYSA-N
Compound name
15-[4-[[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]methyl]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

962.5445 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.55178 363.7
[M+Na]+ 985.53372 367.6
[M-H]- 961.53722 362.0
[M+NH4]+ 980.57832 364.8
[M+K]+ 1001.5077 359.3
[M+H-H2O]+ 945.54176 352.3
[M+HCOO]- 1007.5427 364.1
[M+CH3COO]- 1021.5584 364.6
[M+Na-2H]- 983.51917 365.6
[M]+ 962.54395 380.7
[M]- 962.54505 380.7
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.