CID 6441152

Virustomycin a

Structural Information

Molecular Formula
C48H71NO14
SMILES
CC[C@H]1[C@H]([C@@H](C/C(=C\C=C/[C@@H](C(OC(=O)/C(=C\C(=C/[C@H]([C@H]1O)C)\C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C\C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C)C)O
InChI
InChI=1S/C48H71NO14/c1-12-15-36-30(7)39(61-41(53)21-20-40(52)49-42-34(50)18-19-35(42)51)25-48(58,63-36)32(9)45(56)31(8)46-37(59-10)17-14-16-26(3)22-28(5)43(54)33(13-2)44(55)29(6)23-27(4)24-38(60-11)47(57)62-46/h12,14-17,20-21,23-24,28-33,36-37,39,43-46,50,54-56,58H,13,18-19,22,25H2,1-11H3,(H,49,52)/b15-12-,17-14-,21-20+,26-16-,27-23-,38-24+/t28-,29-,30-,31+,32+,33+,36-,37+,39-,43+,44-,45-,46?,48-/m1/s1
InChIKey
YIKWIQAIKGWYCF-SRBICYAVSA-N
Compound name
[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(Z)-prop-1-enyl]oxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

885.4874 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.49468 297.4
[M+Na]+ 908.47662 302.7
[M-H]- 884.48012 300.2
[M+NH4]+ 903.52122 299.5
[M+K]+ 924.45056 286.3
[M+H-H2O]+ 868.48466 274.8
[M+HCOO]- 930.48560 299.9
[M+CH3COO]- 944.50125 302.4
[M+Na-2H]- 906.46207 322.1
[M]+ 885.48685 314.9
[M]- 885.48795 314.9
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