CID 197282

Aureobasidin e

Structural Information

Molecular Formula
C60H92N8O12
SMILES
CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(C(C(=O)N2CCC[C@H]2C(=O)N1)[C@H](C3=CC=CC=C3)O)C)CC4=CC=CC=C4)C(C)C)C)[C@H](C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C
InChI
InChI=1S/C60H92N8O12/c1-17-37(9)44-56(75)64(13)45(35(5)6)52(71)61-41(32-34(3)4)55(74)67(16)50(60(11,12)79)59(78)80-49(38(10)18-2)58(77)65(14)46(36(7)8)53(72)62-42(33-39-26-21-19-22-27-39)54(73)66(15)47(48(69)40-28-23-20-24-29-40)57(76)68-31-25-30-43(68)51(70)63-44/h19-24,26-29,34-38,41-50,69,79H,17-18,25,30-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)/t37-,38-,41+,42+,43+,44+,45+,46+,47?,48+,49-,50-/m1/s1
InChIKey
CCOLHNQBJDUNIC-IJYBSRRDSA-N
Compound name
(6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2R)-butan-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

1116.6835 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.6908 319.0
[M+Na]+ 1139.6727 323.8
[M-H]- 1115.6762 312.2
[M+NH4]+ 1134.7173 317.0
[M+K]+ 1155.6467 294.8
[M+H-H2O]+ 1099.6808 288.6
[M+HCOO]- 1161.6817 317.0
[M+CH3COO]- 1175.6974 318.8
[M+Na-2H]- 1137.6582 323.0
[M]+ 1116.6830 333.8
[M]- 1116.6840 333.8
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