CID 3086253
Gp 11
Structural Information
- Molecular Formula
- C31H39N4O10
- SMILES
- CC1(C=C(C(N1[O-])(C)C)NC(=O)NNC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C3[C@@H](C2CO)O)OCO4)C5=CC(=C(C(=C5)OC)OC)OC)C
- InChI
- InChI=1S/C31H39N4O10/c1-30(2)12-23(31(3,4)35(30)40)32-29(39)34-33-28(38)25-18(13-36)26(37)17-11-20-19(44-14-45-20)10-16(17)24(25)15-8-21(41-5)27(43-7)22(9-15)42-6/h8-12,18,24-26,36-37H,13-14H2,1-7H3,(H,33,38)(H2,32,34,39)/q-1/t18?,24-,25+,26+/m1/s1
- InChIKey
- ZDNKVESNZAJGCN-XZIDKQEJSA-N
- Compound name
- 1-[[(5R,6R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbonyl]amino]-3-(2,2,5,5-tetramethyl-1-oxidopyrrol-3-yl)urea
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 628.27388 | 236.0 |
[M+Na]+ | 650.25582 | 240.0 |
[M-H]- | 626.25932 | 237.2 |
[M+NH4]+ | 645.30042 | 239.2 |
[M+K]+ | 666.22976 | 240.5 |
[M+H-H2O]+ | 610.26386 | 224.8 |
[M+HCOO]- | 672.26480 | 240.9 |
[M+CH3COO]- | 686.28045 | 270.4 |
[M+Na-2H]- | 648.24127 | 261.4 |
[M]+ | 627.26605 | 254.1 |
[M]- | 627.26715 | 254.1 |