CID 168010405

Insulapeptolide f

Structural Information

Molecular Formula
C50H70N8O14
SMILES
CCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H]2[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N3[C@@H](CC[C@@H](C3=O)NC(=O)[C@@H](NC2=O)CCC4=CC=CC=C4)O)[C@@H](C)O)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C50H70N8O14/c1-7-12-38(62)57-24-11-15-36(57)45(66)53-35(26-59)44(65)55-41-29(5)72-50(71)40(27(2)3)54-46(67)37(25-31-16-19-32(61)20-17-31)56(6)49(70)42(28(4)60)58-39(63)23-22-34(48(58)69)52-43(64)33(51-47(41)68)21-18-30-13-9-8-10-14-30/h8-10,13-14,16-17,19-20,27-29,33-37,39-42,59-61,63H,7,11-12,15,18,21-26H2,1-6H3,(H,51,68)(H,52,64)(H,53,66)(H,54,67)(H,55,65)/t28-,29-,33+,34+,35+,36+,37+,39-,40+,41+,42+/m1/s1
InChIKey
YGYHKTCZYNOIBL-RAKGUDTISA-N
Compound name
(2S)-1-butanoyl-N-[(2S)-3-hydroxy-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-15-(2-phenylethyl)-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.50116 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.5084 306.9
[M+Na]+ 1029.4904 307.7
[M-H]- 1005.4939 299.4
[M+NH4]+ 1024.5350 304.3
[M+K]+ 1045.4643 290.1
[M+H-H2O]+ 989.49842 278.0
[M+HCOO]- 1051.4994 304.4
[M+CH3COO]- 1065.5150 306.5
[M+Na-2H]- 1027.4758 315.5
[M]+ 1006.5006 319.8
[M]- 1006.5017 319.8
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

No patent data available for this compound.