CID 139292034

Schembl29518301

Structural Information

Molecular Formula
C43H67N5O8S
SMILES
C[C@H]1C[C@@H]([C@@H](C2=NC(CS2)/C=C(\C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)O[C@@H](C1)C(C)(C)C)C)C)C(C)C)C)C)C)CC3=CC=C(C=C3)OC)/C)C)O
InChI
InChI=1S/C43H67N5O8S/c1-24(2)36-41(53)47(12)29(7)42(54)56-35(43(8,9)10)20-25(3)19-34(49)27(5)38-44-31(23-57-38)21-26(4)37(50)45-33(22-30-15-17-32(55-14)18-16-30)40(52)46(11)28(6)39(51)48(36)13/h15-18,21,24-25,27-29,31,33-36,49H,19-20,22-23H2,1-14H3,(H,45,50)/b26-21-/t25-,27-,28-,29-,31?,33-,34-,35-,36-/m0/s1
InChIKey
QYPABEUQMXOENV-NMOSBCMXSA-N
Compound name
(2Z,6S,9S,12S,15S,18S,20S,22S,23S)-18-tert-butyl-22-hydroxy-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-12-propan-2-yl-17-oxa-25-thia-5,8,11,14,27-pentazabicyclo[22.2.1]heptacosa-2,24(27)-diene-4,7,10,13,16-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

813.471 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.47828 278.2
[M+Na]+ 836.46022 287.4
[M-H]- 812.46372 271.4
[M+NH4]+ 831.50482 278.1
[M+K]+ 852.43416 261.4
[M+H-H2O]+ 796.46826 252.7
[M+HCOO]- 858.46920 279.0
[M+CH3COO]- 872.48485 294.9
[M+Na-2H]- 834.44567 283.1
[M]+ 813.47045 290.9
[M]- 813.47155 290.9
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