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

1
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

patents stripe