CID 6438455

Nsc165013

Structural Information

Molecular Formula
C35H48ClN3O10
SMILES
CCC(=O)N(C)C(C)C(=O)O[C@H]1CC(=O)N(C2=C(C(=CC(=C2)C/C(=C/C=C/[C@H]([C@]3(C[C@@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)OC)Cl)C
InChI
InChI=1S/C35H48ClN3O10/c1-10-28(40)38(6)21(4)32(42)48-27-17-29(41)39(7)23-15-22(16-24(45-8)30(23)36)14-19(2)12-11-13-26(46-9)35(44)18-25(47-33(43)37-35)20(3)31-34(27,5)49-31/h11-13,15-16,20-21,25-27,31,44H,10,14,17-18H2,1-9H3,(H,37,43)/b13-11+,19-12+/t20-,21?,25+,26-,27+,31+,34+,35+/m1/s1
InChIKey
BVXGVRDMHBYRCQ-IKGIXDAQSA-N
Compound name
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[methyl(propanoyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

705.3028 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.31008 260.0
[M+Na]+ 728.29202 264.7
[M-H]- 704.29552 259.9
[M+NH4]+ 723.33662 254.3
[M+K]+ 744.26596 267.2
[M+H-H2O]+ 688.30006 260.0
[M+HCOO]- 750.30100 253.2
[M+CH3COO]- 764.31665 277.1
[M+Na-2H]- 726.27747 252.7
[M]+ 705.30225 270.6
[M]- 705.30335 270.6
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

patents stripe