CID 164511855

(2r,3s,5s,7r,10r,16r,19r,22r,25e,27r)-16-[(2s)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-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
C45H69N5O8S
SMILES
CC[C@H](C)[C@@H]1C(=O)N2CCC[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/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29+,30+,32+,34+,35+,36-,37+,38+/m0/s1
InChIKey
KXUJXPZXILTXDA-YSWZHYCJSA-N
Compound name
(2R,3S,5S,7R,10R,16R,19R,22R,25E,27R)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-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

839.4867 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.49398 281.3
[M+Na]+ 862.47592 290.3
[M-H]- 838.47942 275.1
[M+NH4]+ 857.52052 281.4
[M+K]+ 878.44986 269.6
[M+H-H2O]+ 822.48396 255.6
[M+HCOO]- 884.48490 282.2
[M+CH3COO]- 898.50055 296.4
[M+Na-2H]- 860.46137 282.0
[M]+ 839.48615 293.0
[M]- 839.48725 293.0
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.