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

30526
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.