CID 73294408

Crocapeptin a1

Structural Information

Molecular Formula
C47H66N8O12
SMILES
CCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C47H66N8O12/c1-8-37(58)49-31(18-20-36(48)57)41(60)53-40-27(6)67-47(66)39(26(4)5)52-43(62)34(23-29-14-16-30(56)17-15-29)54(7)46(65)35(24-28-12-10-9-11-13-28)55-38(59)21-19-32(45(55)64)50-42(61)33(22-25(2)3)51-44(40)63/h9-17,25-27,31-35,38-40,56,59H,8,18-24H2,1-7H3,(H2,48,57)(H,49,58)(H,50,61)(H,51,63)(H,52,62)(H,53,60)/t27-,31+,32+,33+,34+,35+,38-,39+,40+/m1/s1
InChIKey
PYSMPQHECFDBOG-LLNGCRLTSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(propanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.48004 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.48732 306.8
[M+Na]+ 957.46926 307.7
[M-H]- 933.47276 299.5
[M+NH4]+ 952.51386 304.5
[M+K]+ 973.44320 287.6
[M+H-H2O]+ 917.47730 278.4
[M+HCOO]- 979.47824 304.7
[M+CH3COO]- 993.49389 306.9
[M+Na-2H]- 955.45471 321.9
[M]+ 934.47949 323.7
[M]- 934.48059 323.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.