CID 3084043

Circulin

Structural Information

Molecular Formula
C45H84N16O13
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC=O)[C@@H](C)O)CCN)CCN
InChI
InChI=1S/C45H84N16O13/c1-7-23(4)33-44(73)56-28(10-16-48)37(66)54-30(12-18-50)41(70)60-34(24(5)63)43(72)51-19-13-31(40(69)53-27(9-15-47)39(68)58-32(20-22(2)3)42(71)59-33)55-38(67)29(11-17-49)57-45(74)35(25(6)64)61-36(65)26(8-14-46)52-21-62/h21-35,63-64H,7-20,46-50H2,1-6H3,(H,51,72)(H,52,62)(H,53,69)(H,54,66)(H,55,67)(H,56,73)(H,57,74)(H,58,68)(H,59,71)(H,60,70)(H,61,65)/t23-,24+,25+,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-/m0/s1
InChIKey
YLHJFOAQDDQFIU-LGGGVIKPSA-N
Compound name
(2S,3R)-2-[[(2S)-4-amino-2-formamidobutanoyl]amino]-N-[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

0
Patents

1056.6404 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.6477 308.6
[M+Na]+ 1079.6296 300.0
[M-H]- 1055.6331 298.7
[M+NH4]+ 1074.6742 302.1
[M+K]+ 1095.6036 290.0
[M+H-H2O]+ 1039.6377 274.9
[M+HCOO]- 1101.6386 301.5
[M+CH3COO]- 1115.6543 303.1
[M+Na-2H]- 1077.6151 330.6
[M]+ 1056.6399 310.1
[M]- 1056.6409 310.1
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