CID 6451078

Nsc 320877

Structural Information

Molecular Formula
C30H42ClN3O8
SMILES
C[C@H]1C[C@H]([C@@H]([C@@H](/C=C(/[C@H]([C@@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCl)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C30H42ClN3O8/c1-16-12-20-25(33-11-10-31)22(35)15-21(27(20)37)34-29(38)17(2)8-7-9-23(40-5)28(42-30(32)39)19(4)14-18(3)26(36)24(13-16)41-6/h7-9,14-16,18,23-24,26,28,33,36H,10-13H2,1-6H3,(H2,32,39)(H,34,38)/b9-7-,17-8+,19-14+/t16-,18-,23-,24-,26-,28-/m1/s1
InChIKey
NDSRHDSAGOYHHW-ABUULLJTSA-N
Compound name
[(4E,6Z,8R,9R,10E,12R,13R,14R,16R)-19-(2-chloroethylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-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

607.26605 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.27333 246.2
[M+Na]+ 630.25527 251.2
[M-H]- 606.25877 245.4
[M+NH4]+ 625.29987 245.8
[M+K]+ 646.22921 248.1
[M+H-H2O]+ 590.26331 243.5
[M+HCOO]- 652.26425 250.7
[M+CH3COO]- 666.27990 260.1
[M+Na-2H]- 628.24072 237.0
[M]+ 607.26550 247.2
[M]- 607.26660 247.2
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.