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 269.9
[M+Na]+ 799.43966 263.6
[M-H]- 775.44316 266.1
[M+NH4]+ 794.48426 268.7
[M+K]+ 815.41360 272.3
[M+H-H2O]+ 759.44770 250.8
[M+HCOO]- 821.44864 268.9
[M+CH3COO]- 835.46429 271.5
[M+Na-2H]- 797.42511 303.5
[M]+ 776.44989 288.4
[M]- 776.45099 288.4
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.