CID 199159

Streptothricin d

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

38
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

No patent data available for this compound.