CID 49864267

Hoiamide a

Structural Information

Molecular Formula
C44H71N5O10S3
SMILES
CCC[C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@H]([C@H](CC2=NC(=CS2)C3=N[C@](CS3)(C4=N[C@](CS4)(C(=O)N[C@H]([C@H]([C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O1)[C@@H](C)O)C(C)C)C)O)[C@@H](C)CC)C)C)OC)C)O
InChI
InChI=1S/C44H71N5O10S3/c1-14-16-23(6)33(51)25(8)36-24(7)29(57-13)17-30-45-28(18-60-30)38-48-44(12,20-61-38)42-49-43(11,19-62-42)41(56)47-31(22(5)15-2)34(52)26(9)39(54)58-35(21(3)4)37(53)46-32(27(10)50)40(55)59-36/h18,21-27,29,31-36,50-52H,14-17,19-20H2,1-13H3,(H,46,53)(H,47,56)/t22-,23+,24-,25-,26+,27+,29-,31-,32-,33-,34-,35-,36-,43+,44+/m0/s1
InChIKey
AJORQYDPWJZVAU-KCIYAEAGSA-N
Compound name
(5R,9S,12S,13S,14R,17S,20S,23R,24S,25S)-12-[(2S)-butan-2-yl]-13-hydroxy-20-[(1R)-1-hydroxyethyl]-23-[(2S,3S,4R)-3-hydroxy-4-methylheptan-2-yl]-25-methoxy-5,9,14,24-tetramethyl-17-propan-2-yl-16,22-dioxa-3,7,28-trithia-11,19,30,31,32-pentazatetracyclo[25.2.1.12,5.16,9]dotriaconta-1(29),2(32),6(31),27(30)-tetraene-10,15,18,21-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

925.4363 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.44358 236.4
[M+Na]+ 948.42552 246.2
[M-H]- 924.42902 235.4
[M+NH4]+ 943.47012 239.6
[M+K]+ 964.39946 231.4
[M+H-H2O]+ 908.43356 218.2
[M+HCOO]- 970.43450 241.1
[M+CH3COO]- 984.45015 244.6
[M+Na-2H]- 946.41097 243.5
[M]+ 925.43575 263.2
[M]- 925.43685 263.2
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.