CID 11953906
(2s,4e)-4-[2-[(2s)-2-carboxy-5-[(2s,3r,4s,5s,6r)-3-[(2r,3r,4s,5s,6s)-6-carboxy-4,5-dihydroxy-3-[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1h-pyridine-2,6-dicarboxylic acid
Structural Information
- Molecular Formula
- C40H43N2O22
- SMILES
- COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C=C5C(=C4)C[C@H]([N+]5=C/C=C/6\C[C@H](NC(=C6)C(=O)O)C(=O)O)C(=O)O)O)CO)O)O)C(=O)O)O)O)O
- InChI
- InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/p+1/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1
- InChIKey
- MPMOZJNSLITZSA-VSOFAJKKSA-O
- Compound name
- (2S,4E)-4-[2-[(2S)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 904.23808 | 270.1 |
| [M+Na]+ | 926.22002 | 272.2 |
| [M-H]- | 902.22352 | 268.7 |
| [M+NH4]+ | 921.26462 | 271.9 |
| [M+K]+ | 942.19396 | 267.8 |
| [M+H-H2O]+ | 886.22806 | 259.0 |
| [M+HCOO]- | 948.22900 | 272.8 |
| [M+CH3COO]- | 962.24465 | 275.9 |
| [M+Na-2H]- | 924.20547 | 290.3 |
| [M]+ | 903.23025 | 291.3 |
| [M]- | 903.23135 | 291.3 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.