CID 162695402

Compound 58 [wo2021252491a1]

Structural Information

Molecular Formula
C25H32N4O7S
SMILES
C1C[C@H]2CN([C@@H]([C@H]2C1)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(O)S(=O)(=O)O)C(=O)C4=CC5=CC=CC=C5N4
InChI
InChI=1S/C25H32N4O7S/c30-22-15(7-4-10-26-22)12-20(25(33)37(34,35)36)28-23(31)21-17-8-3-6-16(17)13-29(21)24(32)19-11-14-5-1-2-9-18(14)27-19/h1-2,5,9,11,15-17,20-21,25,27,33H,3-4,6-8,10,12-13H2,(H,26,30)(H,28,31)(H,34,35,36)/t15-,16-,17-,20-,21-,25?/m0/s1
InChIKey
YRZQYTTUZBVUFK-KVAWWVGVSA-N
Compound name
(2S)-2-[[(3S,3aS,6aR)-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.19916 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.20644 216.3
[M+Na]+ 555.18838 215.6
[M-H]- 531.19188 218.7
[M+NH4]+ 550.23298 221.5
[M+K]+ 571.16232 213.1
[M+H-H2O]+ 515.19642 212.4
[M+HCOO]- 577.19736 216.5
[M+CH3COO]- 591.21301 236.0
[M+Na-2H]- 553.17383 210.0
[M]+ 532.19861 212.4
[M]- 532.19971 212.4
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.