CID 9571230

Nsc603982

Structural Information

Molecular Formula
C37H53N5O6
SMILES
C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3[C@]2(N4C(=O)N(C(=O)N4[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C)C)/C=N/O)C6=CC=CC=C6)/C=N/O)C
InChI
InChI=1S/C37H53N5O6/c1-24(2)11-10-12-25(3)29-15-16-30-34(29,5)19-18-31-35(6)20-17-28(48-26(4)43)21-36(35,22-38-46)41-32(44)40(27-13-8-7-9-14-27)33(45)42(41)37(30,31)23-39-47/h7-9,13-14,22-25,28-31,46-47H,10-12,15-21H2,1-6H3/b38-22+,39-23+/t25-,28+,29?,30?,31?,34-,35-,36+,37+/m1/s1
InChIKey
CUBIMIXUCPDXCR-IRZPFMEKSA-N
Compound name
[(1S,7R,9S,12R,16R)-1,7-bis[(E)-hydroxyiminomethyl]-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.3996 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.40688 250.3
[M+Na]+ 686.38882 252.8
[M-H]- 662.39232 253.6
[M+NH4]+ 681.43342 260.2
[M+K]+ 702.36276 248.6
[M+H-H2O]+ 646.39686 240.7
[M+HCOO]- 708.39780 252.9
[M+CH3COO]- 722.41345 278.1
[M+Na-2H]- 684.37427 246.5
[M]+ 663.39905 251.7
[M]- 663.40015 251.7
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.