CID 3053200

Brn 1694647

Structural Information

Molecular Formula
C17H20N4O9
SMILES
CC1(OC2[C@H](OC(C2O1)NC(=O)N(C)N=O)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C17H20N4O9/c1-17(2)29-12-11(28-14(13(12)30-17)18-16(23)20(3)19-24)8-27-15(22)9-4-6-10(7-5-9)21(25)26/h4-7,11-14H,8H2,1-3H3,(H,18,23)/t11-,12?,13?,14?/m1/s1
InChIKey
IUISBWYEEASLMJ-NTXGFPLRSA-N
Compound name
[(6R)-2,2-dimethyl-4-[[methyl(nitroso)carbamoyl]amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.12302 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.13030 193.5
[M+Na]+ 447.11224 195.9
[M-H]- 423.11574 205.1
[M+NH4]+ 442.15684 204.4
[M+K]+ 463.08618 196.6
[M+H-H2O]+ 407.12028 192.2
[M+HCOO]- 469.12122 215.8
[M+CH3COO]- 483.13687 229.7
[M+Na-2H]- 445.09769 199.6
[M]+ 424.12247 198.7
[M]- 424.12357 198.7
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.