CID 139585357

Grabetaypeptolide g

Structural Information

Molecular Formula
C59H77N9O9S2
SMILES
C[C@@H]1[C@H](NC(=O)[C@@H](NC(=O)[C@H](N(C(=O)C2CSC(=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)CC7=CC=CC=C7)C(C)C)C
InChI
InChI=1S/C59H77N9O9S2/c1-34(2)48-52(71)60-37(6)36(5)59(76)77-47(31-41-25-18-13-19-26-41)57(74)67(10)49(35(3)4)58(75)68-28-20-27-44(68)56(73)66(9)46(30-40-23-16-12-17-24-40)54-62-42(32-79-54)50(69)61-38(7)53-63-43(33-78-53)55(72)65(8)45(51(70)64-48)29-39-21-14-11-15-22-39/h11-19,21-26,34-38,42-49H,20,27-33H2,1-10H3,(H,60,71)(H,61,69)(H,64,70)/t36-,37-,38-,42+,43?,44+,45-,46-,47+,48+,49+/m1/s1
InChIKey
ULECEIQKIPOQCI-GENNVTPMSA-N
Compound name
(2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2,10,19,24,25,32-hexamethyl-18,28-di(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

0
References

0
Patents

1119.5286 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1120.5359 276.7
[M+Na]+ 1142.5178 288.5
[M-H]- 1118.5213 270.2
[M+NH4]+ 1137.5624 278.0
[M+K]+ 1158.4918 267.4
[M+H-H2O]+ 1102.5259 250.9
[M+HCOO]- 1164.5268 278.6
[M+CH3COO]- 1178.5425 281.1
[M+Na-2H]- 1140.5033 272.3
[M]+ 1119.5281 300.7
[M]- 1119.5291 300.7
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.