CID 129320417

Deacetylvindorosine

Structural Information

Molecular Formula
C22H28N2O4
SMILES
CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)C([C@]([C@@H]2O)(C(=O)OC)O)N(C5=CC=CC=C45)C
InChI
InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3/t16-,17?,18+,20+,21+,22-/m0/s1
InChIKey
HVBGZKVTJLINJW-AZNOBPCBSA-N
Compound name
methyl (1R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

384.2049 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.212176 192.7
[M+Na]+ 407.194118 200.5
[M-H]- 383.197624 194.3
[M+NH4]+ 402.238723 213.8
[M+K]+ 423.168058 194.8
[M+H-H2O]+ 367.202160 185.3
[M+HCOO]- 429.203101 200.4
[M+CH3COO]- 443.218751 200.9
[M+Na-2H]- 405.179566 193.3
[M]+ 384.20435142 193.3
[M]- 384.20544858 193.3
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.