CID 465114

Diisopropyl (3s,4s)-3-formyl-4-(nitromethyl)-2,3,4,9-tetrahydrocarbazole-1,1-dicarboxylate

Structural Information

Molecular Formula
C22H26N2O7
SMILES
CC(C)OC(=O)C1(C[C@@H]([C@@H](C2=C1NC3=CC=CC=C32)C[N+](=O)[O-])C=O)C(=O)OC(C)C
InChI
InChI=1S/C22H26N2O7/c1-12(2)30-20(26)22(21(27)31-13(3)4)9-14(11-25)16(10-24(28)29)18-15-7-5-6-8-17(15)23-19(18)22/h5-8,11-14,16,23H,9-10H2,1-4H3/t14-,16+/m1/s1
InChIKey
HPGOVFXEVNYHSX-ZBFHGGJFSA-N
Compound name
dipropan-2-yl (3S,4S)-3-formyl-4-(nitromethyl)-2,3,4,9-tetrahydrocarbazole-1,1-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.174 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.18128 199.3
[M+Na]+ 453.16322 203.2
[M-H]- 429.16672 201.5
[M+NH4]+ 448.20782 211.4
[M+K]+ 469.13716 197.0
[M+H-H2O]+ 413.17126 197.3
[M+HCOO]- 475.17220 213.6
[M+CH3COO]- 489.18785 220.9
[M+Na-2H]- 451.14867 200.3
[M]+ 430.17345 201.9
[M]- 430.17455 201.9
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.