CID 192716

Lactoferroxin-a

Structural Information

Molecular Formula
C32H44N6O10
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C32H44N6O10/c1-18(2)12-24(38-29(44)23(33)13-19-4-8-21(40)9-5-19)30(45)34-16-28(43)37-26(17-39)31(46)35-15-27(42)36-25(32(47)48-3)14-20-6-10-22(41)11-7-20/h4-11,18,23-26,39-41H,12-17,33H2,1-3H3,(H,34,45)(H,35,46)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25-,26-/m0/s1
InChIKey
XKVDFADVPPHGJR-CQJMVLFOSA-N
Compound name
methyl (2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

95
Patents

672.3119 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.31918 252.6
[M+Na]+ 695.30112 252.9
[M-H]- 671.30462 255.7
[M+NH4]+ 690.34572 255.4
[M+K]+ 711.27506 248.4
[M+H-H2O]+ 655.30916 231.5
[M+HCOO]- 717.31010 256.4
[M+CH3COO]- 731.32575 286.5
[M+Na-2H]- 693.28657 287.8
[M]+ 672.31135 288.6
[M]- 672.31245 288.6
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