CID 199159

Dtxsid60958811

Structural Information

Molecular Formula
C31H58N12O10
SMILES
C1C(C2C(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](CCCN)N)N)N)O
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/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15-,16-,17-,18?,19+,23?,24?,25+,26-,27-,29+/m0/s1
InChIKey
WUJTXMVGXDQPNN-RPRJZONPSA-N
Compound name
[(2R,3R,4S,5R,6R)-5-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)-6-[(7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl)amino]oxan-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

39
Patents

758.4399 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.44718 259.4
[M+Na]+ 781.42912 253.7
[M-H]- 757.43262 252.0
[M+NH4]+ 776.47372 257.5
[M+K]+ 797.40306 261.6
[M+H-H2O]+ 741.43716 240.8
[M+HCOO]- 803.43810 258.0
[M+CH3COO]- 817.45375 261.0
[M+Na-2H]- 779.41457 288.4
[M]+ 758.43935 275.3
[M]- 758.44045 275.3
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