CID 122197266

Chembl3706472

Structural Information

Molecular Formula
C29H41N4O13S3
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC(C(S4)O)O)(C5=CC(C(S5)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C
InChI
InChI=1S/C29H40N4O13S3/c1-33(2)14-5-11(6-15(33)23-22(14)46-23)45-28(43)29(44,18-7-16(34)26(41)48-18)19-8-17(27(42)49-19)47-10-13(24(38)31-9-21(36)37)32-20(35)4-3-12(30)25(39)40/h7-8,11-17,22-23,26-27,34,41-42,44H,3-6,9-10,30H2,1-2H3,(H3-,31,32,35,36,37,38,39,40)/p+1/t11?,12-,13-,14-,15+,16?,17?,22-,23+,26?,27?,29?/m0/s1
InChIKey
HVYJSKYZSWTFRS-PFXNZLDZSA-O
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[5-[1-(2,3-dihydroxy-2,3-dihydrothiophen-5-yl)-2-[[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-1-hydroxy-2-oxoethyl]-2-hydroxy-2,3-dihydrothiophen-3-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.1832 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.19048 227.6
[M+Na]+ 772.17242 237.9
[M-H]- 748.17592 230.8
[M+NH4]+ 767.21702 234.2
[M+K]+ 788.14636 239.3
[M+H-H2O]+ 732.18046 215.6
[M+HCOO]- 794.18140 235.6
[M+CH3COO]- 808.19705 239.2
[M+Na-2H]- 770.15787 248.5
[M]+ 749.18265 266.9
[M]- 749.18375 266.9
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.