CID 136041720

Streptothricin d acid (ph 7.3)

Structural Information

Molecular Formula
C31H60N12O11
SMILES
C(C[C@@H](CC(=O)NCCC[C@@H](CC(=O)NCCC[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@@H]([C@H](N2)C(=O)O)[C@@H](CN)O)CO)OC(=O)N)O)N)N)N)CN
InChI
InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1
InChIKey
DLWGZGTWTREZQM-UFFKCXTPSA-N
Compound name
(4S,5S)-2-[[(2R,3R,4S,5R,6R)-3-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.45044 Da
Monoisotopic Mass

-10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.45772 267.2
[M+Na]+ 799.43966 272.9
[M+NH4]+ 794.48426 273.7
[M+K]+ 815.41360 263.9
[M-H]- 775.44316 267.0
[M+Na-2H]- 797.42511 284.8
[M]+ 776.44989 272.3
[M]- 776.45099 272.3
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.