CID 443593

Ansamitocin p 3

Structural Information

Molecular Formula
C32H43ClN2O9
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O
InChI
InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/t19-,23+,24-,25+,28+,31+,32+/m1/s1
InChIKey
OPQNCARIZFLNLF-OWOYPUEESA-N
Compound name
[(1S,2R,3S,5S,6S,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-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

90
References

1325
Patents

634.2657 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.27298 248.7
[M+Na]+ 657.25492 256.0
[M-H]- 633.25842 248.2
[M+NH4]+ 652.29952 245.7
[M+K]+ 673.22886 256.6
[M+H-H2O]+ 617.26296 247.8
[M+HCOO]- 679.26390 242.0
[M+CH3COO]- 693.27955 259.6
[M+Na-2H]- 655.24037 245.1
[M]+ 634.26515 257.6
[M]- 634.26625 257.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.