CID 122197265

Chembl3706471

Structural Information

Molecular Formula
C29H39N4O11S3
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(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/C29H38N4O11S3/c1-33(2)16-8-13(9-17(33)24-23(16)44-24)43-28(41)29(42,19-4-3-7-45-19)20-10-18(27(40)47-20)46-12-15(25(37)31-11-22(35)36)32-21(34)6-5-14(30)26(38)39/h3-4,7,10,13-18,23-24,27,40,42H,5-6,8-9,11-12,30H2,1-2H3,(H3-,31,32,34,35,36,37,38,39)/p+1/t13?,14-,15-,16-,17+,18?,23-,24+,27?,29?/m0/s1
InChIKey
IDVMMMDQUJJQSL-IGKFGGKMSA-O
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[5-[2-[[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-1-hydroxy-2-oxo-1-thiophen-2-ylethyl]-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

715.17773 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.18501 253.1
[M+Na]+ 738.16695 259.3
[M+NH4]+ 733.21155 256.5
[M+K]+ 754.14089 255.4
[M-H]- 714.17045 250.3
[M+Na-2H]- 736.15240 266.3
[M]+ 715.17718 254.9
[M]- 715.17828 254.9
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.