CID 3077378

134185-31-2

Structural Information

Molecular Formula
C21H29N3O7S
SMILES
C1CN(CCN1CCCSC2=CC=C(C=C2)CC(=O)O)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]
InChI
InChI=1S/C21H29N3O7S/c25-19(26)12-15-2-4-16(5-3-15)32-11-1-6-22-7-9-23(10-8-22)17-13-29-21-18(31-24(27)28)14-30-20(17)21/h2-5,17-18,20-21H,1,6-14H2,(H,25,26)/t17-,18-,20+,21+/m0/s1
InChIKey
WNNJOUMRDKSYOI-FMWKFLBASA-N
Compound name
2-[4-[3-[4-[(3S,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]piperazin-1-yl]propylsulfanyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.1726 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.17988 207.4
[M+Na]+ 490.16182 207.1
[M-H]- 466.16532 213.8
[M+NH4]+ 485.20642 212.6
[M+K]+ 506.13576 202.1
[M+H-H2O]+ 450.16986 204.5
[M+HCOO]- 512.17080 214.0
[M+CH3COO]- 526.18645 222.5
[M+Na-2H]- 488.14727 205.2
[M]+ 467.17205 206.2
[M]- 467.17315 206.2
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.