CID 10628031

Sb-203208

Structural Information

Molecular Formula
C29H42N6O9S
SMILES
CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@H](C[C@@H]2[C@H]1CN(C=C2C(=O)N)C)OC(=O)[C@H]([C@@H](C)C3=CC=CC=C3)N)C(=O)O)N
InChI
InChI=1S/C29H42N6O9S/c1-5-15(2)23(30)26(38)34-45(42,43)14-22(36)33-29(28(40)41)20-13-35(4)12-19(25(32)37)18(20)11-21(29)44-27(39)24(31)16(3)17-9-7-6-8-10-17/h6-10,12,15-16,18,20-21,23-24H,5,11,13-14,30-31H2,1-4H3,(H2,32,37)(H,33,36)(H,34,38)(H,40,41)/t15-,16-,18-,20+,21-,23-,24-,29+/m0/s1
InChIKey
UEPCEXDSBHEBAB-DLKTYGRBSA-N
Compound name
(4aR,6S,7R,7aS)-7-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]sulfamoyl]acetyl]amino]-6-[(2S,3S)-2-amino-3-phenylbutanoyl]oxy-4-carbamoyl-2-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyridine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

650.2734 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.280676 234.5
[M+Na]+ 673.262618 238.1
[M-H]- 649.266124 236.9
[M+NH4]+ 668.307223 238.1
[M+K]+ 689.236558 233.4
[M+H-H2O]+ 633.270660 215.7
[M+HCOO]- 695.271601 239.5
[M+CH3COO]- 709.287251 280.4
[M+Na-2H]- 671.248066 262.6
[M]+ 650.27285142 269.8
[M]- 650.27394858 269.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.