CID 5288674

Alvespimycin

Structural Information

Molecular Formula
C32H48N4O8
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)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
InChIKey
KUFRQPKVAWMTJO-LMZWQJSESA-N
Compound name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-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
7
Annotation Hits

278
References

4879
Patents

616.3472 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.35448 250.3
[M+Na]+ 639.33642 252.7
[M-H]- 615.33992 250.4
[M+NH4]+ 634.38102 248.6
[M+K]+ 655.31036 252.4
[M+H-H2O]+ 599.34446 246.1
[M+HCOO]- 661.34540 259.8
[M+CH3COO]- 675.36105 270.9
[M+Na-2H]- 637.32187 240.9
[M]+ 616.34665 249.9
[M]- 616.34775 249.9
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