CID 155802370

(2r,3s,5s,7r,10s,17s,20s,23s,26e,28s)-17-[(2r)-butan-2-yl]-7-tert-butyl-3-hydroxy-23-[(4-methoxyphenyl)methyl]-2,5,18,20,21,26-hexamethyl-8-oxa-30-thia-15,18,21,24,31-pentazatricyclo[26.2.1.010,15]hentriaconta-1(31),26-diene-9,16,19,22,25-pentone

Structural Information

Molecular Formula
C46H71N5O8S
SMILES
CC[C@@H](C)[C@H]1C(=O)N2CCCC[C@H]2C(=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)N1C)C)C)CC4=CC=C(C=C4)OC)\C)C)O)C)C(C)(C)C
InChI
InChI=1S/C46H71N5O8S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)59-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-60-41)24-29(4)40(53)48-35(25-32-17-19-34(58-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/b29-24+/t27-,28+,30+,31-,33-,35-,36-,37-,38+,39-/m0/s1
InChIKey
VCMQMWKGIHWSPX-UZKHAANKSA-N
Compound name
(2R,3S,5S,7R,10S,17S,20S,23S,26E,28S)-17-[(2R)-butan-2-yl]-7-tert-butyl-3-hydroxy-23-[(4-methoxyphenyl)methyl]-2,5,18,20,21,26-hexamethyl-8-oxa-30-thia-15,18,21,24,31-pentazatricyclo[26.2.1.010,15]hentriaconta-1(31),26-diene-9,16,19,22,25-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.5023 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.50958 288.0
[M+Na]+ 876.49152 296.2
[M-H]- 852.49502 280.3
[M+NH4]+ 871.53612 287.4
[M+K]+ 892.46546 271.9
[M+H-H2O]+ 836.49956 261.8
[M+HCOO]- 898.50050 288.1
[M+CH3COO]- 912.51615 300.3
[M+Na-2H]- 874.47697 291.8
[M]+ 853.50175 300.2
[M]- 853.50285 300.2
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.