CID 25156432
Aerucyclamide d
Structural Information
- Molecular Formula
- C26H30N6O4S3
- SMILES
- C[C@@H]1[C@H]2C(=O)NCC3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N[C@H](C(=N2)O1)CC5=CC=CC=C5)CCSC
- InChI
- InChI=1S/C26H30N6O4S3/c1-14-21-24(35)27-11-20-28-18(12-38-20)22(33)29-16(8-9-37-2)26-31-19(13-39-26)23(34)30-17(25(32-21)36-14)10-15-6-4-3-5-7-15/h3-7,12,14,16-17,19,21H,8-11,13H2,1-2H3,(H,27,35)(H,29,33)(H,30,34)/t14-,16+,17+,19+,21+/m1/s1
- InChIKey
- MLBROOJXUZKDHY-PKPICYNOSA-N
- Compound name
- (1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulfanylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 587.15633 | 213.9 |
[M+Na]+ | 609.13827 | 222.5 |
[M-H]- | 585.14177 | 210.1 |
[M+NH4]+ | 604.18287 | 216.7 |
[M+K]+ | 625.11221 | 219.0 |
[M+H-H2O]+ | 569.14631 | 218.7 |
[M+HCOO]- | 631.14725 | 205.3 |
[M+CH3COO]- | 645.16290 | 217.2 |
[M+Na-2H]- | 607.12372 | 209.0 |
[M]+ | 586.14850 | 215.5 |
[M]- | 586.14960 | 215.5 |