CID 163567

N(beta)-acetylstreptothricin d

Structural Information

Molecular Formula
C33H60N12O11
SMILES
CC(=O)N[C@@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@H]3[C@H](N2)[C@@H](CNC3=O)O)CO)OC(=O)N)O
InChI
InChI=1S/C33H60N12O11/c1-16(47)41-19(7-4-10-39-23(50)12-18(36)6-3-9-38-22(49)11-17(35)5-2-8-34)13-24(51)42-27-28(52)29(56-32(37)54)21(15-46)55-31(27)45-33-43-25-20(48)14-40-30(53)26(25)44-33/h17-21,25-29,31,46,48,52H,2-15,34-36H2,1H3,(H2,37,54)(H,38,49)(H,39,50)(H,40,53)(H,41,47)(H,42,51)(H2,43,44,45)/t17-,18-,19-,20+,21+,25+,26-,27+,28-,29-,31+/m0/s1
InChIKey
WPMGFKKSCCXUAK-YFZUDYRPSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

504
Patents

800.45044 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.45772 267.4
[M+Na]+ 823.43966 261.0
[M-H]- 799.44316 261.0
[M+NH4]+ 818.48426 265.4
[M+K]+ 839.41360 268.0
[M+H-H2O]+ 783.44770 248.3
[M+HCOO]- 845.44864 265.7
[M+CH3COO]- 859.46429 268.5
[M+Na-2H]- 821.42511 296.9
[M]+ 800.44989 283.4
[M]- 800.45099 283.4
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