CID 168010325

Insulapeptolide e

Structural Information

Molecular Formula
C51H72N8O14
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@H](C)CC)C
InChI
InChI=1S/C51H72N8O14/c1-7-13-39(63)58-25-12-16-37(58)46(67)54-36(27-60)45(66)56-42-30(5)73-51(72)41(28(3)8-2)55-47(68)38(26-32-17-20-33(62)21-18-32)57(6)50(71)43(29(4)61)59-40(64)24-23-35(49(59)70)53-44(65)34(52-48(42)69)22-19-31-14-10-9-11-15-31/h9-11,14-15,17-18,20-21,28-30,34-38,40-43,60-62,64H,7-8,12-13,16,19,22-27H2,1-6H3,(H,52,69)(H,53,65)(H,54,67)(H,55,68)(H,56,66)/t28-,29-,30-,34+,35+,36+,37+,38+,40-,41+,42+,43+/m1/s1
InChIKey
NCTMHAKMWCIMCA-KPQXWPPMSA-N
Compound name
(2S)-1-butanoyl-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-15-(2-phenylethyl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1020.5168 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.5241 309.4
[M+Na]+ 1043.5060 310.3
[M-H]- 1019.5095 302.0
[M+NH4]+ 1038.5506 306.9
[M+K]+ 1059.4800 292.6
[M+H-H2O]+ 1003.5141 280.5
[M+HCOO]- 1065.5150 306.9
[M+CH3COO]- 1079.5307 308.9
[M+Na-2H]- 1041.4915 318.2
[M]+ 1020.5163 322.3
[M]- 1020.5173 322.3
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

No patent data available for this compound.