CID 124841315
Oth5th48vk
Structural Information
- Molecular Formula
- C22H29N2O4
- SMILES
- C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45)C
- InChI
- InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20-,21-,22-,24-/m0/s1
- InChIKey
- AFJPGVUCVDCFPM-BBFZNYENSA-N
- Compound name
- methyl (1S,9R,10S,12S,13E,15S,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 386.22002 | 198.4 |
[M+Na]+ | 408.20196 | 208.4 |
[M-H]- | 384.20546 | 200.0 |
[M+NH4]+ | 403.24656 | 218.9 |
[M+K]+ | 424.17590 | 192.2 |
[M+H-H2O]+ | 368.21000 | 194.7 |
[M+HCOO]- | 430.21094 | 201.6 |
[M+CH3COO]- | 444.22659 | 204.3 |
[M+Na-2H]- | 406.18741 | 203.3 |
[M]+ | 385.21219 | 196.0 |
[M]- | 385.21329 | 196.0 |