CID 168010358

Arthrospiramide b sulfoxide

Structural Information

Molecular Formula
C44H61N9O8S3
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCCC2C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)NCC(=O)N1)CC5=CC=CC=C5)CCS(=O)C)CC(C)C)C(C)C
InChI
InChI=1S/C44H61N9O8S3/c1-24(2)18-29-39(57)52-36(26(5)6)41(59)48-30(19-25(3)4)38(56)47-28(15-17-64(7)61)44(60)53-16-11-14-34(53)43-51-33(23-63-43)40(58)49-31(20-27-12-9-8-10-13-27)42-50-32(22-62-42)37(55)45-21-35(54)46-29/h8-10,12-13,22-26,28-31,34,36H,11,14-21H2,1-7H3,(H,45,55)(H,46,54)(H,47,56)(H,48,59)(H,49,58)(H,52,57)/t28-,29-,30-,31?,34?,36-,64?/m0/s1
InChIKey
RZDOAAAQCFMVQL-LNTHAFDSSA-N
Compound name
(8S,11S,14S,17S)-27-benzyl-11,17-bis(2-methylpropyl)-8-(2-methylsulfinylethyl)-14-propan-2-yl-25,32-dithia-6,9,12,15,18,21,28,33,34-nonazatetracyclo[28.2.1.123,26.02,6]tetratriaconta-1(33),23,26(34),30-tetraene-7,10,13,16,19,22,29-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

939.3805 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.38778 255.4
[M+Na]+ 962.36972 266.2
[M-H]- 938.37322 247.8
[M+NH4]+ 957.41432 256.4
[M+K]+ 978.34366 247.8
[M+H-H2O]+ 922.37776 229.9
[M+HCOO]- 984.37870 257.3
[M+CH3COO]- 998.39435 260.3
[M+Na-2H]- 960.35517 246.3
[M]+ 939.37995 279.4
[M]- 939.38105 279.4
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.