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

compound 2d structure
1
Annotation Hits

2
References

2
Patents

586.14905 Da
Monoisotopic Mass

2.5
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe