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]+ 716.185006 222.8
[M+Na]+ 738.166948 234.1
[M-H]- 714.170454 226.4
[M+NH4]+ 733.211553 229.9
[M+K]+ 754.140888 234.4
[M+H-H2O]+ 698.174990 210.2
[M+HCOO]- 760.175931 231.4
[M+CH3COO]- 774.191581 263.4
[M+Na-2H]- 736.152396 243.1
[M]+ 715.17718142 265.2
[M]- 715.17827858 265.2
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.