CID 492215

Arthrichitin

Structural Information

Molecular Formula
C33H46N4O9
SMILES
CCCCCCCC[C@@H](C)[C@H]1[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CO)C(=O)C2=CNC3=CC=CC=C32)CCC(=O)O)C
InChI
InChI=1S/C33H46N4O9/c1-4-5-6-7-8-9-12-19(2)29-20(3)30(42)35-24(15-16-26(39)40)31(43)37-27(32(44)36-25(18-38)33(45)46-29)28(41)22-17-34-23-14-11-10-13-21(22)23/h10-11,13-14,17,19-20,24-25,27,29,34,38H,4-9,12,15-16,18H2,1-3H3,(H,35,42)(H,36,44)(H,37,43)(H,39,40)/t19-,20+,24-,25+,27+,29+/m1/s1
InChIKey
VNRAPWIEXZLTKI-ZDSZPENHSA-N
Compound name
3-[(3S,6S,9R,12S,13S)-13-[(2R)-decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

642.3265 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.33378 251.7
[M+Na]+ 665.31572 251.3
[M-H]- 641.31922 245.1
[M+NH4]+ 660.36032 241.6
[M+K]+ 681.28966 246.7
[M+H-H2O]+ 625.32376 246.3
[M+HCOO]- 687.32470 248.5
[M+CH3COO]- 701.34035 257.1
[M+Na-2H]- 663.30117 262.3
[M]+ 642.32595 247.0
[M]- 642.32705 247.0
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

patents stripe