CID 168010233

(1s,4r,5s,8r,15s,18r,19s,22s)-8-benzyl-4,18-dimethyl-22-(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,28,33,34,35,36-heptazahexacyclo[13.13.4.12,5.19,12.116,19.123,26]hexatriaconta-2(36),9(35),11,16(34),23(33),25-hexaene-6,13,20,27-tetrone

Structural Information

Molecular Formula
C36H41N7O6S4
SMILES
C[C@@H]1[C@H]2C(=O)C[C@@H](C3=NC(=CS3)C(=O)N[C@@H]4CSSC[C@H](C(=N2)O1)NC(=O)C5=CSC(=N5)[C@H](NC(=O)[C@@H]6[C@H](OC4=N6)C)CC7=CC=CC=C7)CC(C)C
InChI
InChI=1S/C36H41N7O6S4/c1-17(2)10-21-12-27(44)28-18(3)48-33(42-28)25-15-52-53-16-26(39-30(45)23-13-50-35(21)40-23)34-43-29(19(4)49-34)32(47)37-22(11-20-8-6-5-7-9-20)36-41-24(14-51-36)31(46)38-25/h5-9,13-14,17-19,21-22,25-26,28-29H,10-12,15-16H2,1-4H3,(H,37,47)(H,38,46)(H,39,45)/t18-,19-,21+,22-,25-,26-,28+,29+/m1/s1
InChIKey
AHKVAHKKPGWMFO-BTBDCPOBSA-N
Compound name
(1S,4R,5S,8R,15S,18R,19S,22S)-8-benzyl-4,18-dimethyl-22-(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,28,33,34,35,36-heptazahexacyclo[13.13.4.12,5.19,12.116,19.123,26]hexatriaconta-2(36),9(35),11,16(34),23(33),25-hexaene-6,13,20,27-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

795.20013 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.20741 241.1
[M+Na]+ 818.18935 253.9
[M-H]- 794.19285 236.1
[M+NH4]+ 813.23395 244.0
[M+K]+ 834.16329 241.9
[M+H-H2O]+ 778.19739 223.9
[M+HCOO]- 840.19833 245.3
[M+CH3COO]- 854.21398 248.3
[M+Na-2H]- 816.17480 230.3
[M]+ 795.19958 263.8
[M]- 795.20068 263.8
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.