CID 3004327

Nsc645597

Structural Information

Molecular Formula
C24H27N3O6S
SMILES
C1CC2C(=O)N([C@H](C(=O)N2C1)CC3=CC=CC=C3)S(=O)(=O)CCNC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C24H27N3O6S/c28-22-21(16-18-8-3-1-4-9-18)27(23(29)20-12-7-14-26(20)22)34(31,32)15-13-25-24(30)33-17-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,25,30)/t20?,21-/m0/s1
InChIKey
CJZCPYPJNJJGEU-LBAQZLPGSA-N
Compound name
benzyl N-[2-[[(3S)-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.16205 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.16933 213.3
[M+Na]+ 508.15127 216.8
[M-H]- 484.15477 220.0
[M+NH4]+ 503.19587 220.0
[M+K]+ 524.12521 212.1
[M+H-H2O]+ 468.15931 203.9
[M+HCOO]- 530.16025 223.3
[M+CH3COO]- 544.17590 234.7
[M+Na-2H]- 506.13672 212.5
[M]+ 485.16150 215.1
[M]- 485.16260 215.1
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.