CID 174541

Phytochelatin 3

Structural Information

Molecular Formula
C26H41N7O14S3
SMILES
C(CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O)[C@@H](C(=O)O)N
InChI
InChI=1S/C26H41N7O14S3/c27-11(24(42)43)1-4-17(34)30-15(9-49)22(40)32-13(26(46)47)3-6-19(36)31-16(10-50)23(41)33-12(25(44)45)2-5-18(35)29-14(8-48)21(39)28-7-20(37)38/h11-16,48-50H,1-10,27H2,(H,28,39)(H,29,35)(H,30,34)(H,31,36)(H,32,40)(H,33,41)(H,37,38)(H,42,43)(H,44,45)(H,46,47)/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKey
PCOMFCPXXQONPD-QNILMXGZSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-[[(1S)-1-carboxy-4-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

11
Patents

771.1874 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.19468 248.8
[M+Na]+ 794.17662 247.6
[M-H]- 770.18012 254.6
[M+NH4]+ 789.22122 252.3
[M+K]+ 810.15056 243.9
[M+H-H2O]+ 754.18466 232.8
[M+HCOO]- 816.18560 253.1
[M+CH3COO]- 830.20125 293.0
[M+Na-2H]- 792.16207 287.0
[M]+ 771.18685 290.4
[M]- 771.18795 290.4
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