CID 53492810

Grassypeptolide d

Structural Information

Molecular Formula
C57H81N9O10S2
SMILES
CC[C@@H]1C2=N[C@@H](CS2)C(=O)N([C@@H](C(=O)N[C@@H](C(=O)N[C@@H]([C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N3CCC[C@H]3C(=O)N([C@H](C4=N[C@](CS4)(C(=O)N1)C)CC5=CC=CC=C5)C)C(C)C)C)CC6=CC=CC=C6)C)C)[C@@H](C)O)CC(C)C)C
InChI
InChI=1S/C57H81N9O10S2/c1-13-39-49-59-40(30-77-49)51(70)63(10)42(27-32(2)3)47(68)61-45(36(8)67)48(69)58-35(7)34(6)55(74)76-44(29-38-23-18-15-19-24-38)53(72)65(12)46(33(4)5)54(73)66-26-20-25-41(66)52(71)64(11)43(28-37-21-16-14-17-22-37)50-62-57(9,31-78-50)56(75)60-39/h14-19,21-24,32-36,39-46,67H,13,20,25-31H2,1-12H3,(H,58,69)(H,60,75)(H,61,68)/t34-,35-,36-,39-,40+,41+,42-,43+,44+,45-,46+,57-/m1/s1
InChIKey
FKVLMCJKLNRPEK-VLPKDPSOSA-N
Compound name
(2R,5S,9S,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-5,10,19,24,25,32-hexamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1115.5548 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1116.5621 273.3
[M+Na]+ 1138.5440 283.9
[M-H]- 1114.5475 266.5
[M+NH4]+ 1133.5886 274.1
[M+K]+ 1154.5180 262.0
[M+H-H2O]+ 1098.5521 248.1
[M+HCOO]- 1160.5530 274.8
[M+CH3COO]- 1174.5687 277.4
[M+Na-2H]- 1136.5295 269.7
[M]+ 1115.5543 294.6
[M]- 1115.5553 294.6
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.