CID 50907138

Grassypeptolide b

Structural Information

Molecular Formula
C55H77N9O10S2
SMILES
C[C@@H]1[C@H](NC(=O)[C@H](NC(=O)[C@H](N(C(=O)[C@@H]2CSC(=N2)[C@H](NC(=O)[C@@H]3CSC(=N3)[C@H](N(C(=O)[C@@H]4CCCN4C(=O)[C@@H](N(C(=O)[C@@H](OC1=O)CC5=CC=CC=C5)C)C(C)C)C)CC6=CC=CC=C6)C)C)CC(C)C)[C@@H](C)O)C
InChI
InChI=1S/C55H77N9O10S2/c1-30(2)25-41-47(67)60-44(35(8)65)48(68)56-33(6)32(5)55(73)74-43(27-37-21-16-13-17-22-37)53(71)63(11)45(31(3)4)54(72)64-24-18-23-40(64)52(70)62(10)42(26-36-19-14-12-15-20-36)50-58-38(28-76-50)46(66)57-34(7)49-59-39(29-75-49)51(69)61(41)9/h12-17,19-22,30-35,38-45,65H,18,23-29H2,1-11H3,(H,56,68)(H,57,66)(H,60,67)/t32-,33-,34-,35-,38+,39+,40+,41-,42-,43+,44-,45+/m1/s1
InChIKey
NSQZLRCRDQWFOY-RIFKOKSMSA-N
Compound name
(2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-28-[(1R)-1-hydroxyethyl]-2,10,19,24,25,32-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

1087.5234 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1088.5307 277.5
[M+Na]+ 1110.5126 287.5
[M-H]- 1086.5161 270.2
[M+NH4]+ 1105.5572 278.0
[M+K]+ 1126.4866 267.2
[M+H-H2O]+ 1070.5207 252.0
[M+HCOO]- 1132.5216 278.6
[M+CH3COO]- 1146.5373 281.1
[M+Na-2H]- 1108.4981 272.5
[M]+ 1087.5229 298.3
[M]- 1087.5239 298.3
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.