CID 24970830

Aerucyclamide a

Structural Information

Molecular Formula
C24H34N6O4S2
SMILES
CC[C@H](C)[C@H]1C2=N[C@@H]([C@H](O2)C)C(=O)NCC3=NC(=CS3)C(=O)N[C@@H](C4=N[C@H](CS4)C(=O)N1)[C@@H](C)CC
InChI
InChI=1S/C24H34N6O4S2/c1-6-11(3)17-23-30-19(13(5)34-23)22(33)25-8-16-26-14(9-35-16)20(31)29-18(12(4)7-2)24-27-15(10-36-24)21(32)28-17/h9,11-13,15,17-19H,6-8,10H2,1-5H3,(H,25,33)(H,28,32)(H,29,31)/t11-,12-,13+,15+,17-,18+,19-/m0/s1
InChIKey
VJFRQMMMXJJUSM-VZGZUROSSA-N
Compound name
(1S,4S,7R,8S,18R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-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

4
References

13
Patents

534.2083 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.21558 218.0
[M+Na]+ 557.19752 224.3
[M-H]- 533.20102 211.4
[M+NH4]+ 552.24212 222.1
[M+K]+ 573.17146 222.4
[M+H-H2O]+ 517.20556 221.3
[M+HCOO]- 579.20650 209.3
[M+CH3COO]- 593.22215 220.8
[M+Na-2H]- 555.18297 208.4
[M]+ 534.20775 219.3
[M]- 534.20885 219.3
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