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]+ 533.199876 217.3
[M+Na]+ 555.181818 225.5
[M-H]- 531.185324 211.7
[M+NH4]+ 550.226423 221.6
[M+K]+ 571.155758 223.1
[M+H-H2O]+ 515.189860 220.5
[M+HCOO]- 577.190801 211.3
[M+CH3COO]- 591.206451 221.0
[M+Na-2H]- 553.167266 209.2
[M]+ 532.19205142 221.1
[M]- 532.19314858 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.