CID 3049768

Brn 1418161

Structural Information

Molecular Formula
C29H23ClN6O15
SMILES
C1[C@H]([C@H]([C@H]([C@@H](O1)NC(=O)N(CCCl)N=O)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C29H23ClN6O15/c30-13-14-33(32-41)29(40)31-25-24(51-28(39)18-5-11-21(12-6-18)36(46)47)23(50-27(38)17-3-9-20(10-4-17)35(44)45)22(15-48-25)49-26(37)16-1-7-19(8-2-16)34(42)43/h1-12,22-25H,13-15H2,(H,31,40)/t22-,23-,24-,25-/m1/s1
InChIKey
SOZOKNREBNQIDE-ZGFBMJKBSA-N
Compound name
[(3R,4R,5R,6R)-6-[[2-chloroethyl(nitroso)carbamoyl]amino]-4,5-bis[(4-nitrobenzoyl)oxy]oxan-3-yl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.091 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.09828 225.7
[M+Na]+ 753.08022 228.4
[M-H]- 729.08372 233.7
[M+NH4]+ 748.12482 232.8
[M+K]+ 769.05416 224.8
[M+H-H2O]+ 713.08826 215.4
[M+HCOO]- 775.08920 234.5
[M+CH3COO]- 789.10485 263.6
[M+Na-2H]- 751.06567 278.8
[M]+ 730.09045 286.0
[M]- 730.09155 286.0
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.