CID 139583795

Grabetaypeptolide f

Structural Information

Molecular Formula
C60H79N9O9S2
SMILES
CC[C@@H]1C2=NC(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@@H](CS4)C(=O)N1)CC5=CC=CC=C5)C)C(C)C)C)CC6=CC=CC=C6)C)C)C(C)C)CC7=CC=CC=C7)C
InChI
InChI=1S/C60H79N9O9S2/c1-11-42-54-64-44(34-79-54)56(73)66(8)46(30-39-22-15-12-16-23-39)52(71)65-49(35(2)3)53(72)61-38(7)37(6)60(77)78-48(32-41-26-19-14-20-27-41)58(75)68(10)50(36(4)5)59(76)69-29-21-28-45(69)57(74)67(9)47(31-40-24-17-13-18-25-40)55-63-43(33-80-55)51(70)62-42/h12-20,22-27,35-38,42-50H,11,21,28-34H2,1-10H3,(H,61,72)(H,62,70)(H,65,71)/t37-,38-,42-,43+,44?,45+,46-,47-,48+,49+,50+/m1/s1
InChIKey
OMAHHNNQYKBGML-XCCIRJLLSA-N
Compound name
(2R,5R,9R,12S,18S,21S,24R,25R,28S,31R)-9,21,31-tribenzyl-2-ethyl-10,19,24,25,32-pentamethyl-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

1133.5442 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1134.5515 278.9
[M+Na]+ 1156.5334 290.7
[M-H]- 1132.5369 272.4
[M+NH4]+ 1151.5780 280.2
[M+K]+ 1172.5074 269.5
[M+H-H2O]+ 1116.5415 253.0
[M+HCOO]- 1178.5424 280.8
[M+CH3COO]- 1192.5581 283.2
[M+Na-2H]- 1154.5189 274.6
[M]+ 1133.5437 302.9
[M]- 1133.5447 302.9
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.