CID 5481225

Antrimycin

Structural Information

Molecular Formula
C28H47N9O11
SMILES
CC/C(=C(\C(=O)N[C@@H](CO)C(=O)O)/NC(=O)[C@H](C)NC(=O)[C@@H]1CCC=NN1C(=O)[C@H]([C@H](C)N)NC(=O)[C@H](C)NC(=O)C(CO)(CO)N)/C
InChI
InChI=1S/C28H47N9O11/c1-6-13(2)19(24(44)34-17(10-38)26(46)47)35-21(41)15(4)32-23(43)18-8-7-9-31-37(18)25(45)20(14(3)29)36-22(42)16(5)33-27(48)28(30,11-39)12-40/h9,14-18,20,38-40H,6-8,10-12,29-30H2,1-5H3,(H,32,43)(H,33,48)(H,34,44)(H,35,41)(H,36,42)(H,46,47)/b19-13+/t14-,15-,16-,17-,18-,20-/m0/s1
InChIKey
JIGYSKMCUNIKPN-KYVSZOTASA-N
Compound name
(2S)-2-[[(E)-2-[[(2S)-2-[[(3S)-2-[(2S,3S)-3-amino-2-[[(2S)-2-[[2-amino-3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoyl]amino]butanoyl]-4,5-dihydro-3H-pyridazine-3-carbonyl]amino]propanoyl]amino]-3-methylpent-2-enoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

225
Patents

685.3395 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.34678 242.3
[M+Na]+ 708.32872 237.0
[M-H]- 684.33222 242.3
[M+NH4]+ 703.37332 242.2
[M+K]+ 724.30266 233.7
[M+H-H2O]+ 668.33676 220.1
[M+HCOO]- 730.33770 243.3
[M+CH3COO]- 744.35335 246.7
[M+Na-2H]- 706.31417 275.5
[M]+ 685.33895 270.4
[M]- 685.34005 270.4
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