CID 5288382

Geldanamycin

Structural Information

Molecular Formula
C29H40N2O9
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)OC)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
InChIKey
QTQAWLPCGQOSGP-KSRBKZBZSA-N
Compound name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-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
6
Annotation Hits

1299
References

22664
Patents

560.2734 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.28068 233.2
[M+Na]+ 583.26262 238.4
[M-H]- 559.26612 232.6
[M+NH4]+ 578.30722 233.8
[M+K]+ 599.23656 237.3
[M+H-H2O]+ 543.27066 229.8
[M+HCOO]- 605.27160 241.3
[M+CH3COO]- 619.28725 250.8
[M+Na-2H]- 581.24807 224.5
[M]+ 560.27285 233.4
[M]- 560.27395 233.4
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