CID 24970831

Aerucyclamide b

Structural Information

Molecular Formula
C24H32N6O4S2
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=NC(=CS4)C(=O)N1)[C@@H](C)CC
InChI
InChI=1S/C24H32N6O4S2/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/h9-13,17-19H,6-8H2,1-5H3,(H,25,33)(H,28,32)(H,29,31)/t11-,12-,13+,17-,18+,19-/m0/s1
InChIKey
JFWABYMXSVHLEW-ZUDVWZRRSA-N
Compound name
(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-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

532.1926 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.19988 217.3
[M+Na]+ 555.18182 225.5
[M-H]- 531.18532 211.7
[M+NH4]+ 550.22642 221.6
[M+K]+ 571.15576 223.1
[M+H-H2O]+ 515.18986 220.5
[M+HCOO]- 577.19080 211.3
[M+CH3COO]- 591.20645 221.0
[M+Na-2H]- 553.16727 209.2
[M]+ 532.19205 221.1
[M]- 532.19315 221.1
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

No patent data available for this compound.