CID 157684

Deacetoxyvinzolidine

Structural Information

Molecular Formula
C46H56ClN5O7
SMILES
CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@](C[C@@]1([C@@H]8N6C)C(=O)N(C(=O)O1)CCCl)(C=CC9)CC)OC)C(=O)OC)O
InChI
InChI=1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1
InChIKey
NUXKIZBEPYVRKP-RWBWKAGLSA-N
Compound name
methyl (13S,15R,17S)-13-[(1'R,5R,9'R,12'R,19'S)-3-(2-chloroethyl)-12'-ethyl-5'-methoxy-8'-methyl-2,4-dioxospiro[1,3-oxazolidine-5,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene]-4'-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1381
Patents

825.38684 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.39412 262.0
[M+Na]+ 848.37606 253.8
[M-H]- 824.37956 257.7
[M+NH4]+ 843.42066 257.6
[M+K]+ 864.35000 255.1
[M+H-H2O]+ 808.38410 250.4
[M+HCOO]- 870.38504 256.9
[M+CH3COO]- 884.40069 256.0
[M+Na-2H]- 846.36151 253.9
[M]+ 825.38629 257.0
[M]- 825.38739 257.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe