CID 3075691

Indocillin sodium

Structural Information

Molecular Formula
C27H26ClN3O6S
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N[C@H]4[C@@H]5N(C4=O)[C@H](C(S5)(C)C)C(=O)O
InChI
InChI=1S/C27H26ClN3O6S/c1-13-17(12-20(32)29-21-24(34)31-22(26(35)36)27(2,3)38-25(21)31)18-11-16(37-4)9-10-19(18)30(13)23(33)14-5-7-15(28)8-6-14/h5-11,21-22,25H,12H2,1-4H3,(H,29,32)(H,35,36)/t21-,22+,25-/m1/s1
InChIKey
PDCVJGBNBAMREG-OTNCWRBYSA-N
Compound name
(2S,5R,6R)-6-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.1231 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.13038 228.3
[M+Na]+ 578.11232 234.0
[M-H]- 554.11582 236.3
[M+NH4]+ 573.15692 231.8
[M+K]+ 594.08626 232.6
[M+H-H2O]+ 538.12036 217.2
[M+HCOO]- 600.12130 233.0
[M+CH3COO]- 614.13695 252.0
[M+Na-2H]- 576.09777 221.4
[M]+ 555.12255 246.9
[M]- 555.12365 246.9
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.