CID 139585825

(2s,3s,5s,7s,16s,19s,22s,25z,27s)-16-[(2s)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone

Structural Information

Molecular Formula
C44H67N5O8S
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCCC2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(\C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C)C)CC4=CC=C(C=C4)OC)/C)C)O)C)C(C)(C)C
InChI
InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22-/t25-,26-,28-,29-,31-,33-,34?,35-,36-,37-/m0/s1
InChIKey
ZSYPDXOLYNZQGO-CSWQYCJFSA-N
Compound name
(2S,3S,5S,7S,16S,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.471 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.47828 278.6
[M+Na]+ 848.46022 287.2
[M-H]- 824.46372 271.9
[M+NH4]+ 843.50482 278.5
[M+K]+ 864.43416 267.6
[M+H-H2O]+ 808.46826 252.4
[M+HCOO]- 870.46920 279.3
[M+CH3COO]- 884.48485 291.1
[M+Na-2H]- 846.44567 278.7
[M]+ 825.47045 289.7
[M]- 825.47155 289.7
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.