CID 13002977

77353-70-9

Structural Information

Molecular Formula
C32H43ClN2O9
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)NC(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)CC(C)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C32H43ClN2O9/c1-17(2)11-27(37)43-25-15-26(36)34-21-13-20(14-22(40-6)28(21)33)12-18(3)9-8-10-24(41-7)32(39)16-23(42-30(38)35-32)19(4)29-31(25,5)44-29/h8-10,13-14,17,19,23-25,29,39H,11-12,15-16H2,1-7H3,(H,34,36)(H,35,38)/b10-8+,18-9+/t19-,23+,24-,25+,29+,31+,32+/m1/s1
InChIKey
RQUHJYCPMFCPFX-ZYDCHBRHSA-N
Compound name
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,16-trimethyl-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] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
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 247.7
[M+Na]+ 657.25492 253.9
[M-H]- 633.25842 245.7
[M+NH4]+ 652.29952 243.9
[M+K]+ 673.22886 254.0
[M+H-H2O]+ 617.26296 246.9
[M+HCOO]- 679.26390 239.8
[M+CH3COO]- 693.27955 256.6
[M+Na-2H]- 655.24037 244.5
[M]+ 634.26515 254.8
[M]- 634.26625 254.8
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