CID 168010409

Arthrospiramide a sulfoxide

Structural Information

Molecular Formula
C40H51N9O8S3
SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N3CCCC3C4=NC(=CS4)C(=O)NC(C5=NC(=CS5)C(=O)NCC(=O)N1)CC6=CC=CC=C6)CCS(=O)C
InChI
InChI=1S/C40H51N9O8S3/c1-23(2)17-27-40(56)48-14-7-11-30(48)36(54)42-20-32(50)43-25(13-16-60(3)57)39(55)49-15-8-12-31(49)38-47-29(22-59-38)35(53)45-26(18-24-9-5-4-6-10-24)37-46-28(21-58-37)34(52)41-19-33(51)44-27/h4-6,9-10,21-23,25-27,30-31H,7-8,11-20H2,1-3H3,(H,41,52)(H,42,54)(H,43,50)(H,44,51)(H,45,53)/t25-,26?,27-,30-,31?,60?/m0/s1
InChIKey
YZGAGEWYOXPBEB-UCKNWKADSA-N
Compound name
(8S,14S,20S)-30-benzyl-20-(2-methylpropyl)-8-(2-methylsulfinylethyl)-28,35-dithia-6,9,12,18,21,24,31,36,37-nonazapentacyclo[31.2.1.126,29.02,6.014,18]heptatriaconta-1(36),26,29(37),33-tetraene-7,10,13,19,22,25,32-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

881.30225 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.30953 243.6
[M+Na]+ 904.29147 254.4
[M-H]- 880.29497 235.2
[M+NH4]+ 899.33607 244.4
[M+K]+ 920.26541 241.2
[M+H-H2O]+ 864.29951 219.3
[M+HCOO]- 926.30045 245.6
[M+CH3COO]- 940.31610 248.8
[M+Na-2H]- 902.27692 229.0
[M]+ 881.30170 262.3
[M]- 881.30280 262.3
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.