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-[[(1R,2R,4S,5S)-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]+ 750.190476 227.6
[M+Na]+ 772.172418 237.9
[M-H]- 748.175924 230.8
[M+NH4]+ 767.217023 234.2
[M+K]+ 788.146358 239.3
[M+H-H2O]+ 732.180460 215.6
[M+HCOO]- 794.181401 235.6
[M+CH3COO]- 808.197051 239.2
[M+Na-2H]- 770.157866 248.5
[M]+ 749.18265142 266.9
[M]- 749.18374858 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.