CID 17753999

(2s)-2-amino-5-[[(2r)-1-(carboxymethylamino)-3-[(r)-hydroxy-(n-hydroxy-4-iodoanilino)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Structural Information

Molecular Formula
C17H23IN4O8S
SMILES
C1=CC(=CC=C1N([C@H](O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)I
InChI
InChI=1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17+/m0/s1
InChIKey
SCHAHXXLASZJCD-NVGCLXPQSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(R)-hydroxy-(N-hydroxy-4-iodoanilino)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.02814 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.03542 231.4
[M+Na]+ 593.01736 221.1
[M-H]- 569.02086 221.9
[M+NH4]+ 588.06196 230.4
[M+K]+ 608.99130 227.1
[M+H-H2O]+ 553.02540 218.3
[M+HCOO]- 615.02634 235.4
[M+CH3COO]- 629.04199 242.5
[M+Na-2H]- 591.00281 211.5
[M]+ 570.02759 227.1
[M]- 570.02869 227.1
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

No patent data available for this compound.