CID 172407882

Chebi:232092

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-GJBLWTOMSA-N
Compound name
(4aR,6S,7R,7aS)-7-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]sulfamoyl]acetyl]amino]-6-[(2S,3R)-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]+ 651.28068 234.5
[M+Na]+ 673.26262 238.1
[M-H]- 649.26612 236.9
[M+NH4]+ 668.30722 238.1
[M+K]+ 689.23656 233.4
[M+H-H2O]+ 633.27066 215.7
[M+HCOO]- 695.27160 239.5
[M+CH3COO]- 709.28725 280.4
[M+Na-2H]- 671.24807 262.6
[M]+ 650.27285 269.8
[M]- 650.27395 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.