CID 198907

Racemomycin e

Structural Information

Molecular Formula
C43H82N16O12
SMILES
C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)N)N)O
InChI
InChI=1S/C43H82N16O12/c44-11-1-6-23(45)16-30(62)51-12-2-7-24(46)17-31(63)52-13-3-8-25(47)18-32(64)53-14-4-9-26(48)19-33(65)54-15-5-10-27(49)20-34(66)56-37-38(67)39(71-42(50)69)29(22-60)70-41(37)59-43-57-35-28(61)21-55-40(68)36(35)58-43/h23-29,35-39,41,60-61,67H,1-22,44-49H2,(H2,50,69)(H,51,62)(H,52,63)(H,53,64)(H,54,65)(H,55,68)(H,56,66)(H2,57,58,59)/t23-,24-,25-,26-,27-,28+,29+,35+,36-,37+,38-,39-,41+/m0/s1
InChIKey
SFBVRPSSMVXTDR-PTESPJIQSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

18
Patents

1014.6298 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.6371 306.4
[M+Na]+ 1037.6190 313.8
[M+NH4]+ 1032.6636 315.3
[M+K]+ 1053.5930 302.8
[M-H]- 1013.6225 309.5
[M+Na-2H]- 1035.6045 326.2
[M]+ 1014.6293 314.5
[M]- 1014.6303 314.5
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