CID 202557

Racemomycin b sulfate hydrate (2:5:10)

Structural Information

Molecular Formula
C31H58N12O10
SMILES
C1=NC(=O)[C@H]2[C@H]([C@@H]1O)N[C@H](N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCN)N)N)N
InChI
InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h13,15-19,23-27,29,31,41-45,49H,1-12,14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,40,48)/t15?,16?,17?,18-,19-,23+,24-,25-,26+,27+,29-,31-/m1/s1
InChIKey
GSGUOEKLUBXJMD-DTJYCMEHSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(2R,3aR,7S,7aR)-7-hydroxy-4-oxo-1,2,3,3a,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[3-amino-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.4399 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.44718 263.0
[M+Na]+ 781.42912 268.2
[M+NH4]+ 776.47372 268.6
[M+K]+ 797.40306 260.9
[M-H]- 757.43262 261.9
[M+Na-2H]- 779.41457 278.7
[M]+ 758.43935 267.1
[M]- 758.44045 267.1
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.