CID 139291928

Hoiamide b

Structural Information

Molecular Formula
C45H73N5O10S3
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)OC(C(=O)N[C@H](C(=O)O1)[C@@H](C)O)[C@@H](C)CC)C)O)[C@@H](C)CC)C)C)OC)C)O
InChI
InChI=1S/C45H73N5O10S3/c1-14-17-24(6)34(52)26(8)37-25(7)30(58-13)18-31-46-29(19-61-31)39-49-45(12,21-62-39)43-50-44(11,20-63-43)42(57)48-32(22(4)15-2)35(53)27(9)40(55)59-36(23(5)16-3)38(54)47-33(28(10)51)41(56)60-37/h19,22-28,30,32-37,51-53H,14-18,20-21H2,1-13H3,(H,47,54)(H,48,57)/t22-,23-,24+,25-,26-,27+,28+,30-,32-,33-,34-,35-,36?,37-,44+,45+/m0/s1
InChIKey
KNGPFNUOXXLKCN-KKCRFZLHSA-N
Compound name
(5R,9S,12S,13S,14R,20S,23R,24S,25S)-12,17-bis[(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-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

1
References

0
Patents

939.45197 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.45925 238.7
[M+Na]+ 962.44119 248.6
[M-H]- 938.44469 237.8
[M+NH4]+ 957.48579 242.0
[M+K]+ 978.41513 233.7
[M+H-H2O]+ 922.44923 220.5
[M+HCOO]- 984.45017 243.4
[M+CH3COO]- 998.46582 246.9
[M+Na-2H]- 960.42664 246.0
[M]+ 939.45142 265.6
[M]- 939.45252 265.6
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.