CID 135429876

Nsc 255111

Structural Information

Molecular Formula
C35H50N4O9
SMILES
CC1CC(C(C(/C=C(\C(C(/C=C\C=C(/C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)/C=N/N3CCCCC3)\C)OC)OC(=O)N)/C)C)O)OC
InChI
InChI=1S/C35H50N4O9/c1-20-16-24-30(41)28(25(31(42)33(24)47-7)19-37-39-14-9-8-10-15-39)38-34(43)21(2)12-11-13-26(45-5)32(48-35(36)44)23(4)18-22(3)29(40)27(17-20)46-6/h11-13,18-20,22,26-27,29,32,40H,8-10,14-17H2,1-7H3,(H2,36,44)(H,38,43)/b13-11-,21-12-,23-18-,37-19+
InChIKey
KPFCMQVZSYJBFE-WHCWWARVSA-N
Compound name
[(4Z,6Z,10Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-21-[(E)-piperidin-1-yliminomethyl]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.3578 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.36508 260.5
[M+Na]+ 693.34702 261.5
[M-H]- 669.35052 261.2
[M+NH4]+ 688.39162 254.6
[M+K]+ 709.32096 260.3
[M+H-H2O]+ 653.35506 254.4
[M+HCOO]- 715.35600 264.6
[M+CH3COO]- 729.37165 276.1
[M+Na-2H]- 691.33247 249.7
[M]+ 670.35725 257.0
[M]- 670.35835 257.0
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.