CID 133005

Methyl 2,11-bis[(ethylsulfanyl)methyl]-15-hydroxy-8-methyl-5,6,7,8-tetrahydro-13h-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-7-carboperoxoate

Structural Information

Molecular Formula
C33H33N3O5S2
SMILES
CCSCC1=CC2=C(C=C1)N3[C@@H]4C[C@@H]([C@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)C(=O)OOC
InChI
InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-23-19(11-17)27-28-21(14-34-31(28)37)26-20-12-18(16-43-6-2)8-10-24(20)36-30(26)29(27)35(23)25-13-22(32(38)41-39-4)33(36,3)40-25/h7-12,22,25H,5-6,13-16H2,1-4H3,(H,34,37)/t22-,25+,33+/m1/s1
InChIKey
WMBUVOLZSWTKMP-KQFGJPIXSA-N
Compound name
methyl (15S,16S,18S)-10,23-bis(ethylsulfanylmethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboperoxoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

615.18616 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.19344 243.2
[M+Na]+ 638.17538 253.8
[M-H]- 614.17888 249.8
[M+NH4]+ 633.21998 257.6
[M+K]+ 654.14932 251.3
[M+H-H2O]+ 598.18342 243.2
[M+HCOO]- 660.18436 245.2
[M+CH3COO]- 674.20001 249.5
[M+Na-2H]- 636.16083 240.1
[M]+ 615.18561 259.5
[M]- 615.18671 259.5
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