CID 14542140

(4s,7r,8s,11s,18s)-18-benzyl-7,11-dimethyl-4-propan-2-yl-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),19(22)-tetraene-2,9,16-trione

Structural Information

Molecular Formula
C27H32N6O4S2
SMILES
C[C@@H]1[C@H]2C(=O)N[C@H](C3=NC(CS3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)CC5=CC=CC=C5)C
InChI
InChI=1S/C27H32N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,12-15,17-18,20-21H,10-11H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/t14-,15+,17-,18?,20-,21-/m0/s1
InChIKey
BRLJUCBNCZSZRH-OSZAHGOSSA-N
Compound name
(4S,7R,8S,11S,18S)-18-benzyl-7,11-dimethyl-4-propan-2-yl-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),19(22)-tetraene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1926 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.19988 221.0
[M+Na]+ 591.18182 228.5
[M-H]- 567.18532 218.0
[M+NH4]+ 586.22642 223.7
[M+K]+ 607.15576 225.4
[M+H-H2O]+ 551.18986 223.7
[M+HCOO]- 613.19080 214.1
[M+CH3COO]- 627.20645 224.2
[M+Na-2H]- 589.16727 212.3
[M]+ 568.19205 222.0
[M]- 568.19315 222.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.