CID 168010277

Insulapeptolide g

Structural Information

Molecular Formula
C50H70N8O13
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(C)C)C
InChI
InChI=1S/C50H70N8O13/c1-7-15-38(61)57-25-14-20-36(57)45(65)53-35(27-59)44(64)55-41-30(5)71-50(70)40(28(2)3)54-46(66)37(26-32-18-12-9-13-19-32)56(6)49(69)42(29(4)60)58-39(62)24-23-34(48(58)68)52-43(63)33(51-47(41)67)22-21-31-16-10-8-11-17-31/h8-13,16-19,28-30,33-37,39-42,59-60,62H,7,14-15,20-27H2,1-6H3,(H,51,67)(H,52,63)(H,53,65)(H,54,66)(H,55,64)/t29-,30-,33+,34+,35+,36+,37+,39-,40+,41+,42+/m1/s1
InChIKey
FWWSPBIYNIQGJB-MZAIBGPZSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-2-[(1R)-1-hydroxyethyl]-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]-3-hydroxy-1-oxopropan-2-yl]-1-butanoylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

990.5062 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.51348 305.9
[M+Na]+ 1013.4954 306.9
[M-H]- 989.49892 298.2
[M+NH4]+ 1008.5400 303.4
[M+K]+ 1029.4694 289.0
[M+H-H2O]+ 973.50346 276.6
[M+HCOO]- 1035.5044 303.5
[M+CH3COO]- 1049.5201 305.6
[M+Na-2H]- 1011.4809 314.1
[M]+ 990.50565 319.8
[M]- 990.50675 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.