CID 9893658

17-aminogeldanamycin

Structural Information

Molecular Formula
C28H39N3O8
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)N)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7-,15-8+,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
InChIKey
XYFFWTYOFPSZRM-TWNAANEASA-N
Compound name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-amino-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
3
Annotation Hits

11
References

346
Patents

545.27374 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.28102 233.0
[M+Na]+ 568.26296 238.1
[M-H]- 544.26646 232.1
[M+NH4]+ 563.30756 233.8
[M+K]+ 584.23690 236.3
[M+H-H2O]+ 528.27100 229.7
[M+HCOO]- 590.27194 241.7
[M+CH3COO]- 604.28759 251.1
[M+Na-2H]- 566.24841 223.9
[M]+ 545.27319 229.9
[M]- 545.27429 229.9
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

patents stripe