CID 168010302

Insulapeptolide h

Structural Information

Molecular Formula
C51H72N8O13
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=CC=C5)[C@H](C)CC)C
InChI
InChI=1S/C51H72N8O13/c1-7-16-39(62)58-26-15-21-37(58)46(66)54-36(28-60)45(65)56-42-31(5)72-51(71)41(29(3)8-2)55-47(67)38(27-33-19-13-10-14-20-33)57(6)50(70)43(30(4)61)59-40(63)25-24-35(49(59)69)53-44(64)34(52-48(42)68)23-22-32-17-11-9-12-18-32/h9-14,17-20,29-31,34-38,40-43,60-61,63H,7-8,15-16,21-28H2,1-6H3,(H,52,68)(H,53,64)(H,54,66)(H,55,67)(H,56,65)/t29-,30-,31-,34+,35+,36+,37+,38+,40-,41+,42+,43+/m1/s1
InChIKey
KADJXRUDRPKAEU-NBHXZYMHSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2R)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-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]-1-butanoylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1004.5219 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.5292 308.5
[M+Na]+ 1027.5111 309.5
[M-H]- 1003.5146 300.8
[M+NH4]+ 1022.5557 305.9
[M+K]+ 1043.4851 291.5
[M+H-H2O]+ 987.51916 279.1
[M+HCOO]- 1049.5201 306.0
[M+CH3COO]- 1063.5358 308.1
[M+Na-2H]- 1025.4966 316.8
[M]+ 1004.5214 322.4
[M]- 1004.5224 322.4
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.