CID 3058737

Rotamicillin

Structural Information

Molecular Formula
C28H31N5O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)CC4=CC=C(C=C4)C5=NCCCN5)C(=O)O)C
InChI
InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1
InChIKey
PXNNCSKFUDOUJS-ZUVQJFRASA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

549.2046 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.21188 230.4
[M+Na]+ 572.19382 227.9
[M-H]- 548.19732 234.7
[M+NH4]+ 567.23842 226.1
[M+K]+ 588.16776 227.2
[M+H-H2O]+ 532.20186 214.0
[M+HCOO]- 594.20280 232.9
[M+CH3COO]- 608.21845 251.0
[M+Na-2H]- 570.17927 224.5
[M]+ 549.20405 235.4
[M]- 549.20515 235.4
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

patents stripe